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Materials Data on Li3V3P8O29 by Materials Project

Li3V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.17 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.35 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.32 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.25 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.86–2.54 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.08–2.49 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.93 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.96 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.94 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–1.99 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.93 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.92 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–33°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–37°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–50°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.47–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–46°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–39°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–43°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–46°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one V5+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-eighth O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti12O25 by Materials Project

Na2Ti12O25 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.98 Å. In the second Na1+ site, Na1+ is bonded in a distorted square co-planar geometry to four O2- atoms. There are two shorter (2.42 Å) and two longer (2.44 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–3.00 Å. There are twenty-four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–30°. There are a spread of Ti–O bond distances ranging from 1.83–2.22 Å. In the third Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted edge-sharing TiO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the fifth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.28 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.32 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.29 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of Ti–O bond distances ranging from 1.81–2.27 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ti–O bond distances ranging from 1.87–2.21 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ti–O bond distances ranging from 1.87–2.21 Å. In the thirteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 1.86–2.21 Å. In the fourteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–28°. There are a spread of Ti–O bond distances ranging from 1.86–2.20 Å. In the fifteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Ti–O bond distances ranging from 1.81–2.26 Å. In the sixteenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted corner and edge-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the seventeenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.29 Å. In the eighteenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.77–2.31 Å. In the nineteenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.79–2.32 Å. In the twentieth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.31 Å. In the twenty-first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.26 Å. In the twenty-second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.80–2.27 Å. In the twenty-third Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the twenty-fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–31°. There are a spread of Ti–O bond distances ranging from 1.84–2.22 Å. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the second O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the third O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the fifth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the tenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a linear geometry to two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Na1+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirty-seventh O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirty-eighth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and two Ti4+ atoms. In the fortieth O2- site, O2- is bonded in a distorted linear geometry to two Na1+ and two Ti4+ atoms. In the forty-first O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the forty-second O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the forty-third O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the forty-fourth O2- site, O2- is bonded to four Ti4+ atoms to form a mixture of distorted corner and edge-sharing OTi4 trigonal pyramids. In the forty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the forty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the forty-e

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on RbAl3Cd(SiO4)3 by Materials Project

RbCdAl3(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Rb–O bond distances ranging from 3.08–3.57 Å. In the second Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.79–3.59 Å. In the third Rb1+ site, Rb1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Rb–O bond distances ranging from 2.93–3.47 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 3-coordinate geometry to two O2- atoms. There are one shorter (2.95 Å) and one longer (3.00 Å) Rb–O bond lengths. There are four inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.14–2.53 Å. In the second Cd2+ site, Cd2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.13–2.63 Å. In the third Cd2+ site, Cd2+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Cd–O bond distances ranging from 2.13–2.40 Å. In the fourth Cd2+ site, Cd2+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are one shorter (2.14 Å) and two longer (2.17 Å) Cd–O bond lengths. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.77 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.84 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.68–1.80 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.81 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.67 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.64 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Al3+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Rb1+ and two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Rb1+ and two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a linear geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Rb1+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Cd2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cd2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Rb1+, one Cd2+, and two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Cd2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-fifth O2- site, O2- is bonded in a trigonal planar geometry to one Cd2+ and two Al3+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Cd2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li17Nb20O60 by Materials Project

Li17Nb20O60 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Li sites. In the first Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.38 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.35 Å. In the third Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.06–2.38 Å. In the fourth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the fifth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.03–2.34 Å. In the sixth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.33 Å. In the seventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.35 Å. In the eighth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the ninth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the tenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the eleventh Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.09–2.34 Å. In the twelfth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the thirteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fourteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.08–2.34 Å. In the fifteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the sixteenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.07–2.35 Å. In the seventeenth Li site, Li is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Li–O bond distances ranging from 2.05–2.38 Å. There are twenty inequivalent Nb sites. In the first Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the second Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the third Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.20 Å. In the fourth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.21 Å. In the fifth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 29–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.17 Å. In the sixth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–41°. There are a spread of Nb–O bond distances ranging from 1.89–2.22 Å. In the seventh Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 31–42°. There are a spread of Nb–O bond distances ranging from 1.90–2.14 Å. In the eighth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.91–2.18 Å. In the ninth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 39–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.18 Å. In the tenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eleventh Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the twelfth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the thirteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fourteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the fifteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the sixteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the seventeenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 40–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the eighteenth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Nb–O bond distances ranging from 1.90–2.19 Å. In the nineteenth Nb site, Nb is bonded to six O atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 32–41°. There are a spread of Nb–O bond distances ranging from 1.87–2.20 Å. In the twentieth Nb site, Nb is bonded to six O atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of Nb–O bond distances ranging from 1.88–2.17 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the third O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the fourth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the tenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eleventh O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the fifteenth O site, O is bonded in a distorted trigonal planar geometry to one Li and two Nb atoms. In the sixteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the seventeenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the eighteenth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the nineteenth O site, O is bonded in a T-shaped geometry to one Li and two Nb atoms. In the twentieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the twenty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirtieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-eighth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the thirty-ninth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the fortieth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-first O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-second O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-third O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fourth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-fifth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-sixth O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb atoms. In the forty-seventh O site, O is bonded in a distorted see-saw-like geometry to two Li and two Nb

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7Al12Si12H6ClO48 by Materials Project

Na7Al12Si12H6O48Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Na sites. In the first Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.31–2.92 Å. In the second Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.92 Å. In the third Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.78 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.38 Å. There are a spread of Na–O bond distances ranging from 2.27–2.74 Å. In the fifth Na site, Na is bonded in a 4-coordinate geometry to three O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.38–2.74 Å. The Na–Cl bond length is 2.55 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to one H and five O atoms. The Na–H bond length is 2.34 Å. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to one H, three O, and one Cl atom. The Na–H bond length is 2.60 Å. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. The Na–Cl bond length is 2.53 Å. There are twelve inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.88 Å. In the second Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.91 Å. In the third Al site, Al is bonded to four O atoms to form distorted AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.95 Å. In the fourth Al site, Al is bonded to four O atoms to form distorted AlO4 trigonal pyramids that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.90 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the sixth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.92 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.77 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.77 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.77 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There is two shorter (1.73 Å) and two longer (1.78 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.91 Å. There are twelve inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.64 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.77 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.57–1.73 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.59–1.76 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three AlO4 tetrahedra and a cornercorner with one AlO4 trigonal pyramid. There are a spread of Si–O bond distances ranging from 1.60–1.76 Å. There are six inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the second H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the third H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fourth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the fifth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.98 Å. In the sixth H site, H is bonded in a single-bond geometry to one Na and one O atom. The H–O bond length is 0.99 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the seventh O site, O is bonded in a linear geometry to one Al and one Si atom. In the eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the eighteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the nineteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Al, and one Si atom. In the twentieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to one Na, one Al, one Si, and one H atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to two Na, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Na, one Al, and one Si atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-fourth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Al, and one Si atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Al and one Si atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the fortieth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-second O site, O is bonded in a 3-coordinate geometry to one Al, one Si, and one H atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the forty-sixth

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Na3Nd3P6(O12F)2 by Materials Project

Ba4Nd3Na3(PO4)6F2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.45–2.63 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.66 Å. In the third Na1+ site, Na1+ is bonded to four O2- and one F1- atom to form distorted NaO4F trigonal pyramids that share corners with four PO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.31–2.60 Å. The Na–F bond length is 3.20 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.32–3.02 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.60 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.67 Å. There are eight inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.68–3.02 Å. There are one shorter (2.91 Å) and one longer (2.92 Å) Ba–F bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.04 Å. There are one shorter (2.88 Å) and one longer (2.95 Å) Ba–F bond lengths. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.04 Å. There are one shorter (2.80 Å) and one longer (2.87 Å) Ba–F bond lengths. In the fourth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.58–3.03 Å. There are one shorter (2.82 Å) and one longer (2.85 Å) Ba–F bond lengths. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.59–3.04 Å. There are one shorter (3.13 Å) and one longer (3.31 Å) Ba–F bond lengths. In the sixth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–3.27 Å. The Ba–F bond length is 2.96 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to seven O2- and one F1- atom. There are a spread of Ba–O bond distances ranging from 2.62–3.00 Å. The Ba–F bond length is 2.98 Å. In the eighth Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to seven O2- and two F1- atoms. There are a spread of Ba–O bond distances ranging from 2.61–3.03 Å. There are one shorter (3.12 Å) and one longer (3.33 Å) Ba–F bond lengths. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to five O2- and two F1- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.60 Å. There are one shorter (2.38 Å) and one longer (2.63 Å) Nd–F bond lengths. In the second Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.42–2.68 Å. In the third Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.74 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to six O2- and two F1- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. There are one shorter (2.38 Å) and one longer (2.62 Å) Nd–F bond lengths. In the fifth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.65 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.69 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NaO4F trigonal pyramid. All P–O bond lengths are 1.56 Å. In the eleventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.07 Å. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.91 Å. In the third O2- site, O2- is bonded in a distorted single-bond geometry to two Nd3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Nd3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, two Nd3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.91 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Ba2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.06 Å. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.00 Å. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.83 Å. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.80 Å. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Nd3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Nd3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Nd3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Ba2+, one P5+, and one F1- atom. The O–F bond length is 3.16 Å. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, one P5+, and one F1- atom. The O–F bond length is 2.72 Å. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ba2+, one Nd3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ba2+, one Nd3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+, two Nd3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Ba2+, one Nd3+, and one P5+ atom. In the forty-sixth O2- site, O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on KCa4B22H18ClO46 by Materials Project

KCa4B22H18O46Cl crystallizes in the triclinic P1 space group. The structure is three-dimensional. K is bonded in a 8-coordinate geometry to six O and two equivalent Cl atoms. There are a spread of K–O bond distances ranging from 2.80–3.33 Å. There are one shorter (3.29 Å) and one longer (3.35 Å) K–Cl bond lengths. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.86 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.82 Å. In the third Ca site, Ca is bonded in a 9-coordinate geometry to eight O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.45–2.78 Å. The Ca–Cl bond length is 2.76 Å. In the fourth Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.81 Å. There are twenty-two inequivalent B sites. In the first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There is one shorter (1.48 Å) and three longer (1.49 Å) B–O bond length. In the second B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.44–1.51 Å. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.40 Å. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.35–1.42 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.36 Å) and one longer (1.41 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the ninth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the tenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the eleventh B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.37 Å) and two longer (1.38 Å) B–O bond length. In the twelfth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the thirteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.37–1.39 Å. In the fourteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.47–1.49 Å. In the fifteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the sixteenth B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.35 Å) and two longer (1.39 Å) B–O bond length. In the seventeenth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the eighteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.45–1.50 Å. In the nineteenth B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.51 Å. In the twentieth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the twenty-first B site, B is bonded to four O atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.46–1.52 Å. In the twenty-second B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. There are eighteen inequivalent H sites. In the first H site, H is bonded in a distorted bent 150 degrees geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the second H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.68 Å) H–O bond length. In the third H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.62 Å) H–O bond length. In the fourth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.01 Å) and one longer (1.62 Å) H–O bond length. In the eighth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the ninth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.70 Å) H–O bond length. In the tenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the eleventh H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the twelfth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the thirteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 1.00 Å. In the fourteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the fifteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the sixteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. In the seventeenth H site, H is bonded in a distorted single-bond geometry to two O atoms. There is one shorter (1.00 Å) and one longer (1.66 Å) H–O bond length. In the eighteenth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.99 Å. There are forty-six inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ca, and two B atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one K, one Ca, and two B atoms. In the fourth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the fifth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the ninth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the tenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the eleventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twelfth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the fifteenth O site, O is bonded in a 2-coordinate geometry to one Ca, one B, and one H atom. In the sixteenth O site, O is bonded in a distorted bent 120 degrees geometry to one K, one Ca, and two B atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the nineteenth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the twentieth O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the twenty-first O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the twenty-second O site, O is bonded in a distorted bent 120 degrees geometry to two Ca and two B atoms. In the twenty-third O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-fourth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one H atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to two B and one H atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the thirtieth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca and two B atoms. In the thirty-first O site, O is bonded in a bent 120 degrees geometry to one K, one Ca, and two B atoms. In the thirty-second O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the thirty-third O site, O is bonded in a distorted trigonal planar geometry to two B and one H atom. In the thirty-fourth O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the thirty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one B and two H atoms. In the thirty-sixth O site, O is bonded in a 2-coordinate geometry to one B and two H atoms. In the thirty-seventh O site, O is bonded in a bent 120 degrees geometry to one Ca and two B atoms. In the thirty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Ca, one B, and one H atom. In the thirty-ninth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. In the fortieth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the forty-first O site, O is bonded in a distorted trigonal planar geometry to one B and two H atoms. In the forty-second O site, O is bonded in a bent 120 degrees geometry to two B atoms. In the forty-third O site, O is bonded in a distorted water-like geometry to one K, one Ca, and two H atoms. In the forty-fourth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-fifth O site, O is bonded in a bent 120 degrees geometry to one B and one H atom. In the forty-sixth O site, O is bonded in a distorted water-like geometry to one Ca and two H atoms. Cl is bonded in a 1-coordinate geometry to two equivalent K and one Ca atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb3(PO4)4 by Materials Project

Li3Sb3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.75 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.09–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SbO5 square pyramid and corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.06–2.37 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.54 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.57 Å. In the ninth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.02–2.39 Å. There are nine inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Sb–O bond distances ranging from 2.06–2.42 Å. In the second Sb3+ site, Sb3+ is bonded to five O2- atoms to form distorted SbO5 square pyramids that share a cornercorner with one LiO6 octahedra, corners with three PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 66°. There are a spread of Sb–O bond distances ranging from 2.06–2.45 Å. In the third Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.63 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.27 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.03–2.71 Å. In the sixth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.60 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.67 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.71 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.61 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 24–54°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and an edgeedge with one SbO5 square pyramid. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 28–30°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 23–42°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 29–33°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–49°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–45°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 19–49°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and a cornercorner with one SbO5 square pyramid. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three LiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–44°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a T-shaped geometry to two Li1+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordin

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8NbFe7(PO4)12 by Materials Project

Li8NbFe7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There is one shorter (1.95 Å) and three longer (2.00 Å) Li–O bond length. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the sixth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one NbO6 octahedra, and an edgeedge with one FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.91–2.08 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There is one shorter (1.95 Å) and three longer (2.00 Å) Li–O bond length. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.08 Å. Nb is bonded to six O atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Nb–O bond distances ranging from 1.94–2.06 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.09 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.13 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.94–2.11 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–38°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–35°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–40°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–46°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted T-shaped geometry to one Li, one Nb, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Nb and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Nb, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Nb, and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Nb, and one P atom. In the forty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-sixth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2P4(HO8)2 by Materials Project

Li3V2P4(HO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.40 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.41 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.23 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.31 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.37 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.20 Å. There are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.09 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.09 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.96–2.10 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.09 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.08 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.97–2.10 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–49°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–50°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.46 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.12 Å) and one longer (1.33 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.33 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.10 Å) and one longer (1.36 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.06 Å) and one longer (1.44 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.05 Å) and one longer (1.47 Å) H–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one V+3.50+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Zn11(MoO4)12 by Materials Project

Na2Zn11(MoO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.89 Å. In the second Na1+ site, Na1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.39 Å. There are twelve inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Mo–O bond distances ranging from 1.77–1.85 Å. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 16–53°. There are a spread of Mo–O bond distances ranging from 1.74–1.89 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–51°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with three ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of Mo–O bond distances ranging from 1.77–1.83 Å. In the fifth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 17–65°. There are a spread of Mo–O bond distances ranging from 1.77–1.84 Å. In the sixth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 15–60°. There are a spread of Mo–O bond distances ranging from 1.77–1.87 Å. In the seventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 17–64°. There are a spread of Mo–O bond distances ranging from 1.76–1.84 Å. In the eighth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ZnO6 octahedra and corners with two ZnO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 16–63°. There are a spread of Mo–O bond distances ranging from 1.76–1.85 Å. In the ninth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 39–61°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the tenth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 42–61°. There are a spread of Mo–O bond distances ranging from 1.73–1.85 Å. In the eleventh Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra. The corner-sharing octahedra tilt angles range from 39–62°. There are a spread of Mo–O bond distances ranging from 1.74–1.87 Å. In the twelfth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with five ZnO6 octahedra and a cornercorner with one ZnO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Mo–O bond distances ranging from 1.73–1.84 Å. There are eleven inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.27 Å. In the second Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 1.99–2.24 Å. In the third Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.06–2.29 Å. In the fourth Zn2+ site, Zn2+ is bonded to six O2- atoms to form distorted ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.01–2.34 Å. In the fifth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.03–2.29 Å. In the sixth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.02–2.28 Å. In the seventh Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra and an edgeedge with one ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.03–2.19 Å. In the eighth Zn2+ site, Zn2+ is bonded to six O2- atoms to form ZnO6 octahedra that share corners with six MoO4 tetrahedra, an edgeedge with one ZnO6 octahedra, and an edgeedge with one ZnO5 trigonal bipyramid. There are a spread of Zn–O bond distances ranging from 2.03–2.25 Å. In the ninth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 2.00–2.13 Å. In the tenth Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.96–2.22 Å. In the eleventh Zn2+ site, Zn2+ is bonded to five O2- atoms to form ZnO5 trigonal bipyramids that share corners with five MoO4 tetrahedra and edges with two ZnO6 octahedra. There are a spread of Zn–O bond distances ranging from 1.98–2.16 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one Mo6+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fifteenth O2- site, O2- is bonded in a trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the twentieth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-second O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to one Na1+, one Mo6+, and one Zn2+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mo6+ and one Zn2+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-fourth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to one Mo6+ and one Zn2+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mo6+ and one Zn2+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Mo6+ and two Zn2+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mo6+ and two Zn2+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and one Mo6+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees g

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4Bi23 by Materials Project

V4Bi23 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are eight inequivalent V sites. In the first V site, V is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of V–Bi bond distances ranging from 3.05–3.58 Å. In the second V site, V is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of V–Bi bond distances ranging from 3.03–3.63 Å. In the third V site, V is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of V–Bi bond distances ranging from 2.96–3.21 Å. In the fourth V site, V is bonded in a 9-coordinate geometry to ten Bi atoms. There are a spread of V–Bi bond distances ranging from 3.05–3.79 Å. In the fifth V site, V is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of V–Bi bond distances ranging from 3.07–3.50 Å. In the sixth V site, V is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of V–Bi bond distances ranging from 3.02–3.34 Å. In the seventh V site, V is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of V–Bi bond distances ranging from 3.10–3.57 Å. In the eighth V site, V is bonded in a 10-coordinate geometry to ten Bi atoms. There are a spread of V–Bi bond distances ranging from 3.04–3.65 Å. There are forty-six inequivalent Bi sites. In the first Bi site, Bi is bonded in a 6-coordinate geometry to six Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.25–3.38 Å. In the second Bi site, Bi is bonded in a 7-coordinate geometry to three V and one Bi atom. The Bi–Bi bond length is 3.70 Å. In the third Bi site, Bi is bonded in a 2-coordinate geometry to two V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.23–3.67 Å. In the fourth Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. There are two shorter (3.25 Å) and one longer (3.55 Å) Bi–Bi bond lengths. In the fifth Bi site, Bi is bonded in a 3-coordinate geometry to three V and one Bi atom. The Bi–Bi bond length is 3.34 Å. In the sixth Bi site, Bi is bonded in a 9-coordinate geometry to two V and seven Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.23–3.61 Å. In the seventh Bi site, Bi is bonded in a 3-coordinate geometry to three V atoms. In the eighth Bi site, Bi is bonded in a 9-coordinate geometry to one V and eight Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.37–3.59 Å. In the ninth Bi site, Bi is bonded in a distorted single-bond geometry to one V and three Bi atoms. The Bi–Bi bond length is 3.16 Å. In the tenth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.17–3.54 Å. In the eleventh Bi site, Bi is bonded in a distorted L-shaped geometry to two V and two Bi atoms. There are one shorter (3.28 Å) and one longer (3.52 Å) Bi–Bi bond lengths. In the twelfth Bi site, Bi is bonded in a 1-coordinate geometry to one V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.21–3.47 Å. In the thirteenth Bi site, Bi is bonded in a 2-coordinate geometry to two equivalent V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.17–3.41 Å. In the fourteenth Bi site, Bi is bonded in a 10-coordinate geometry to three V and seven Bi atoms. The Bi–Bi bond length is 3.53 Å. In the fifteenth Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.34–3.71 Å. In the sixteenth Bi site, Bi is bonded in a distorted linear geometry to two V and two Bi atoms. The Bi–Bi bond length is 3.39 Å. In the seventeenth Bi site, Bi is bonded in a 1-coordinate geometry to one V and five Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.20–3.56 Å. In the eighteenth Bi site, Bi is bonded in a distorted bent 120 degrees geometry to two V and two Bi atoms. There are one shorter (3.34 Å) and one longer (3.58 Å) Bi–Bi bond lengths. In the nineteenth Bi site, Bi is bonded in a distorted bent 120 degrees geometry to two V and three Bi atoms. The Bi–Bi bond length is 3.55 Å. In the twentieth Bi site, Bi is bonded in a 8-coordinate geometry to eight Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.35–3.65 Å. In the twenty-first Bi site, Bi is bonded in a 2-coordinate geometry to two V and three Bi atoms. There are one shorter (3.52 Å) and one longer (3.56 Å) Bi–Bi bond lengths. In the twenty-second Bi site, Bi is bonded in a 9-coordinate geometry to nine Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.22–3.58 Å. In the twenty-third Bi site, Bi is bonded in a distorted bent 120 degrees geometry to two V atoms. In the twenty-fourth Bi site, Bi is bonded in a 1-coordinate geometry to one V and two Bi atoms. There are one shorter (3.37 Å) and one longer (3.52 Å) Bi–Bi bond lengths. In the twenty-fifth Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. There are one shorter (3.34 Å) and one longer (3.36 Å) Bi–Bi bond lengths. In the twenty-sixth Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. The Bi–Bi bond length is 3.41 Å. In the twenty-seventh Bi site, Bi is bonded in a distorted single-bond geometry to one V and one Bi atom. The Bi–Bi bond length is 3.58 Å. In the twenty-eighth Bi site, Bi is bonded in a 7-coordinate geometry to seven Bi atoms. There are one shorter (3.34 Å) and one longer (3.57 Å) Bi–Bi bond lengths. In the twenty-ninth Bi site, Bi is bonded in a 2-coordinate geometry to two V and two Bi atoms. The Bi–Bi bond length is 3.64 Å. In the thirtieth Bi site, Bi is bonded in a 2-coordinate geometry to two V and one Bi atom. In the thirty-first Bi site, Bi is bonded in a 2-coordinate geometry to two V and two Bi atoms. The Bi–Bi bond length is 3.44 Å. In the thirty-second Bi site, Bi is bonded in a 11-coordinate geometry to eight Bi atoms. The Bi–Bi bond length is 3.65 Å. In the thirty-third Bi site, Bi is bonded in a 7-coordinate geometry to seven Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.27–3.55 Å. In the thirty-fourth Bi site, Bi is bonded in a 10-coordinate geometry to two V and eight Bi atoms. There are a spread of Bi–Bi bond distances ranging from 3.16–3.60 Å. In the thirty-fifth Bi site, Bi is bonded in a 1-coordinate geometry to three V and three Bi atoms. There are one shorter (3.16 Å) and one longer (3.29 Å) Bi–Bi bond lengths. In the thirty-sixth Bi site, Bi is bonded in a distorted single-bond geometry to two equivalent V and four Bi atoms. There are one shorter (3.21 Å) and one longer (3.60 Å) Bi–Bi bond lengths. In the thirty-seventh Bi site, Bi is bonded in a 2-coordinate geometry to three V and five Bi atoms. There are one shorter (3.23 Å) and one longer (3.37 Å) Bi–Bi bond lengths. In the thirty-eighth Bi site, Bi is bonded in a 1-coordinate geometry to one V and two Bi atoms. The Bi–Bi bond length is 3.27 Å. In the thirty-ninth Bi site, Bi is bonded in a 3-coordinate geometry to three V and two Bi atoms. The Bi–Bi bond length is 3.31 Å. In the fortieth Bi site, Bi is bonded in a 6-coordinate geometry to six Bi atoms. The Bi–Bi bond length is 3.40 Å. In the forty-first Bi site, Bi is bonded in a 2-coordinate geometry to two V and three Bi atoms. The Bi–Bi bond length is 3.51 Å. In the forty-second Bi site, Bi is bonded in a 6-coordinate geometry to two V and five Bi atoms. There are one shorter (3.26 Å) and one longer (3.28 Å) Bi–Bi bond lengths. In the forty-third Bi site, Bi is bonded in a distorted single-bond geometry to one V and four Bi atoms. The Bi–Bi bond length is 3.25 Å. In the forty-fourth Bi site, Bi is bonded in a 2-coordinate geometry to two V and four Bi atoms. The Bi–Bi bond length is 3.16 Å. In the forty-fifth Bi site, Bi is bonded in a 3-coordinate geometry to three V and five Bi atoms. In the forty-sixth Bi site, Bi is bonded in a 10-coordinate geometry to one V and nine Bi atoms. The Bi–Bi bond length is 3.42 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr46(BC3)3 by Materials Project

Cr46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Cr sites. In the first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. Both Cr–C bond lengths are 2.14 Å. In the second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.53 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.12 Å. In the fifth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the sixth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two B atoms. The Cr–Cr bond length is 2.48 Å. Both Cr–B bond lengths are 2.13 Å. In the seventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.56 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the eighth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.62 Å. Both Cr–C bond lengths are 2.13 Å. In the ninth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the tenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the eleventh Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.65 Å. Both Cr–C bond lengths are 2.11 Å. In the twelfth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Cr–C bond lengths. In the thirteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.52 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the fourteenth Cr site, Cr is bonded in a bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. Both Cr–C bond lengths are 2.13 Å. In the fifteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.12 Å) and one longer (2.13 Å) Cr–C bond lengths. In the sixteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the seventeenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the eighteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.60 Å. There are one shorter (2.11 Å) and one longer (2.13 Å) Cr–C bond lengths. In the nineteenth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.55 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twentieth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr and two C atoms. The Cr–Cr bond length is 2.61 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–C bond lengths. In the twenty-first Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.15 Å. The Cr–C bond length is 2.13 Å. In the twenty-second Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.50 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.11 Å. In the twenty-third Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.51 Å. The Cr–B bond length is 2.14 Å. The Cr–C bond length is 2.12 Å. In the twenty-fourth Cr site, Cr is bonded in a distorted bent 150 degrees geometry to one Cr, one B, and one C atom. The Cr–Cr bond length is 2.57 Å. The Cr–B bond length is 2.13 Å. The Cr–C bond length is 2.11 Å. In the twenty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the twenty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the twenty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the twenty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are a spread of Cr–C bond distances ranging from 2.08–2.10 Å. In the twenty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirtieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-first Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.09 Å) Cr–C bond lengths. In the thirty-second Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-third Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.42 Å. All Cr–C bond lengths are 2.09 Å. In the thirty-fourth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the thirty-fifth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, two B, and one C atom. The Cr–Cr bond length is 2.38 Å. There are one shorter (2.13 Å) and one longer (2.14 Å) Cr–B bond lengths. The Cr–C bond length is 2.08 Å. In the thirty-sixth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.13 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-seventh Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.39 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.09 Å. In the thirty-eighth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.41 Å. The Cr–B bond length is 2.14 Å. Both Cr–C bond lengths are 2.08 Å. In the thirty-ninth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr, one B, and two C atoms. The Cr–Cr bond length is 2.40 Å. The Cr–B bond length is 2.14 Å. There are one shorter (2.08 Å) and one longer (2.10 Å) Cr–C bond lengths. In the fortieth Cr site, Cr is bonded in a distorted trigonal non-coplanar geometry to one Cr and three C atoms. The Cr–Cr bond length is 2.41 Å. There are two shorter (2.09 Å) and one longer (2.10 Å) Cr–C bond lengths. In the forty-first Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and one B atom. The Cr–B bond length is 2.76 Å. In the forty-second Cr site, Cr is bonded in a 12-coordinate geometry to twelve Cr and two B atoms. There are one shorter (2.78 Å) and one longer (2.80 Å) Cr–B bond lengths. In the forty-third Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fourth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-fifth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. In the forty-sixth Cr site, Cr is bonded in a distorted tetrahedral geometry to four Cr atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the second B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. In the third B site, B is bonded in a 8-coordinate geometry to nine Cr atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Cr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTa3O9 by Materials Project

NdTa3O9 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.57–2.73 Å. In the second Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.60–2.72 Å. In the third Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.56–2.74 Å. In the fourth Nd3+ site, Nd3+ is bonded to twelve O2- atoms to form NdO12 cuboctahedra that share faces with two equivalent NdO12 cuboctahedra and faces with eight TaO6 octahedra. There are a spread of Nd–O bond distances ranging from 2.59–2.71 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.94 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Nd–O bond distances ranging from 2.44–2.93 Å. There are sixteen inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Ta–O bond distances ranging from 1.97–2.06 Å. In the second Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the third Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the fourth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the fifth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the sixth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the seventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–43°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the eighth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of Ta–O bond distances ranging from 1.92–2.04 Å. In the ninth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–44°. There are a spread of Ta–O bond distances ranging from 1.97–2.05 Å. In the tenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two equivalent NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the eleventh Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Ta–O bond distances ranging from 1.96–2.05 Å. In the twelfth Ta5+ site, Ta5+ is bonded to six O2- atoms to form TaO6 octahedra that share corners with six TaO6 octahedra and faces with two NdO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–44°. There are a spread of Ta–O bond distances ranging from 1.92–2.03 Å. In the thirteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. In the fourteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ta–O bond length. In the fifteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 6–39°. There is two shorter (1.95 Å) and four longer (2.02 Å) Ta–O bond length. In the sixteenth Ta5+ site, Ta5+ is bonded to six O2- atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–42°. There are a spread of Ta–O bond distances ranging from 1.90–2.11 Å. There are forty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the second O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the third O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eighth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted linear geometry to one Nd3+ and two Ta5+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to two Nd3+ and two Ta5+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nd3+ and two Ta5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted linear geometry to two equivalent Nd3+ and two Ta5+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Nd3+ and two Ta5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted linear geometry to two Nd3+ and two Ta5+ atoms. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ta5+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Ta5+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent Ta5+ atoms. In the forty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Nd3+ and two Ta5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe46(BC3)3 by Materials Project

Fe46(BC3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are forty-six inequivalent Fe sites. In the first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.52 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.10 Å. In the fifth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the sixth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two B atoms. The Fe–Fe bond length is 2.50 Å. Both Fe–B bond lengths are 2.11 Å. In the seventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the eighth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.56 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the ninth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the tenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the eleventh Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the twelfth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.57 Å. Both Fe–C bond lengths are 2.10 Å. In the thirteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the fourteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.53 Å. Both Fe–C bond lengths are 2.12 Å. In the fifteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.11 Å) and one longer (2.12 Å) Fe–C bond lengths. In the sixteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.54 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the seventeenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.53 Å. The Fe–B bond length is 2.11 Å. The Fe–C bond length is 2.10 Å. In the eighteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. There are one shorter (2.10 Å) and one longer (2.11 Å) Fe–C bond lengths. In the nineteenth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.52 Å. Both Fe–C bond lengths are 2.12 Å. In the twentieth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe and two C atoms. The Fe–Fe bond length is 2.55 Å. Both Fe–C bond lengths are 2.12 Å. In the twenty-first Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.13 Å. The Fe–C bond length is 2.11 Å. In the twenty-second Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.51 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-third Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.50 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fourth Fe site, Fe is bonded in a distorted bent 150 degrees geometry to one Fe, one B, and one C atom. The Fe–Fe bond length is 2.54 Å. The Fe–B bond length is 2.12 Å. The Fe–C bond length is 2.10 Å. In the twenty-fifth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the twenty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the twenty-seventh Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.06 Å) and one longer (2.07 Å) Fe–C bond lengths. In the twenty-eighth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the twenty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.04 Å) and one longer (2.05 Å) Fe–C bond lengths. In the thirtieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. All Fe–C bond lengths are 2.05 Å. In the thirty-first Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. There are one shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-second Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-third Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the thirty-fourth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.44 Å. There are one shorter (2.05 Å) and two longer (2.06 Å) Fe–C bond lengths. In the thirty-fifth Fe site, Fe is bonded in a 3-coordinate geometry to one Fe, two B, and one C atom. The Fe–Fe bond length is 2.41 Å. Both Fe–B bond lengths are 2.10 Å. The Fe–C bond length is 2.04 Å. In the thirty-sixth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.42 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-seventh Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.05 Å. In the thirty-eighth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.44 Å. The Fe–B bond length is 2.10 Å. Both Fe–C bond lengths are 2.04 Å. In the thirty-ninth Fe site, Fe is bonded in a distorted trigonal non-coplanar geometry to one Fe, one B, and two C atoms. The Fe–Fe bond length is 2.43 Å. The Fe–B bond length is 2.11 Å. There are one shorter (2.04 Å) and one longer (2.06 Å) Fe–C bond lengths. In the fortieth Fe site, Fe is bonded in a trigonal non-coplanar geometry to one Fe and three C atoms. The Fe–Fe bond length is 2.43 Å. There are two shorter (2.05 Å) and one longer (2.06 Å) Fe–C bond lengths. In the forty-first Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-second Fe site, Fe is bonded in a 12-coordinate geometry to twelve Fe atoms. In the forty-third Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fourth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-fifth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. In the forty-sixth Fe site, Fe is bonded in a distorted tetrahedral geometry to four Fe atoms. There are three inequivalent B sites. In the first B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the second B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. In the third B site, B is bonded in a 8-coordinate geometry to eight Fe atoms. There are nine inequivalent C sites. In the first C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the second C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the third C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fourth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the fifth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the sixth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the seventh C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the eighth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms. In the ninth C site, C is bonded in a 8-coordinate geometry to eight Fe atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V2P4(HO8)2 by Materials Project

Li3V2P4(HO8)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.43 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.33 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.22 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.43 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.18 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.35 Å. In the seventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.17 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.36 Å. In the ninth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.36 Å. There are six inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–2.08 Å. In the second V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.11 Å. In the third V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.10 Å. In the fourth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.81–2.10 Å. In the fifth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 2.00–2.12 Å. In the sixth V+3.50+ site, V+3.50+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. All P–O bond lengths are 1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 18–47°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–47°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–51°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–51°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–51°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.41 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.34 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.11 Å) and one longer (1.35 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.07 Å) and one longer (1.40 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.09 Å) and one longer (1.36 Å) H–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one P5+, and one H1+ atom. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one P5+, and one H1+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one P5+, and one H1+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.50+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.50+ and o

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nd19Ti20O60 by Materials Project

Nd19Ti20O60 is Orthorhombic Perovskite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.76 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the third Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the fourth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.70 Å. In the fifth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the sixth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.78 Å. In the seventh Nd site, Nd is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.74 Å. In the eighth Nd site, Nd is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.45–2.76 Å. In the ninth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.74 Å. In the tenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.40–2.73 Å. In the eleventh Nd site, Nd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Nd–O bond distances ranging from 2.43–2.91 Å. In the twelfth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.72 Å. In the thirteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the fourteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.75 Å. In the fifteenth Nd site, Nd is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Nd–O bond distances ranging from 2.37–3.21 Å. In the sixteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the seventeenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.73 Å. In the eighteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.72 Å. In the nineteenth Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.41–2.73 Å. There are twenty inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the second Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–32°. There are a spread of Ti–O bond distances ranging from 1.93–2.07 Å. In the third Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the fourth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the fifth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the sixth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–31°. There are a spread of Ti–O bond distances ranging from 1.94–2.06 Å. In the seventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–31°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the eighth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–29°. There are a spread of Ti–O bond distances ranging from 1.96–2.06 Å. In the ninth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.04 Å. In the tenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–29°. There are a spread of Ti–O bond distances ranging from 2.00–2.05 Å. In the eleventh Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.09 Å. In the twelfth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. There are a spread of Ti–O bond distances ranging from 1.96–2.08 Å. In the thirteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are three shorter (2.02 Å) and three longer (2.03 Å) Ti–O bond lengths. In the fourteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the fifteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the sixteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There are a spread of Ti–O bond distances ranging from 1.95–2.08 Å. In the seventeenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.06 Å. In the eighteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.04 Å. In the nineteenth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–29°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. In the twentieth Ti site, Ti is bonded to six O atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 28–31°. There are a spread of Ti–O bond distances ranging from 2.01–2.05 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the third O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the eighth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirteenth O site, O is bonded in a distorted T-shaped geometry to two Nd and two Ti atoms. In the fourteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the nineteenth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twentieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the twenty-first O site, O is bonded in a distorted rectangular see-saw-like geometry to two Nd and two Ti atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-fourth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Nd and two Ti atoms. In the twenty-sixth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-seventh O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the twenty-eighth O site, O is bonded to two Nd and two Ti atoms to form distorted edge-sharing ONd2Ti2 tetrahedra. In the twenty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-second O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-third O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the thirty-eighth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the thirty-ninth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the fortieth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-first O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 trigonal pyramids. In the forty-second O site, O is bonded in a 3-coordinate geometry to two Nd and two Ti atoms. In the forty-third O site, O is bonded to two Nd and two Ti atoms to form distorted corner-sharing ONd2Ti2 tetrahedra. In the forty-fourth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-fifth O site, O is bonded in a 5-coordinate geometry to three Nd and two Ti atoms. In the forty-sixth O site, O is bonded in a 4-coordinate geometry to two Nd and two Ti atoms. In the forty-seventh O si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3P8O29 by Materials Project

Li3V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.33 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.36 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.89–2.30 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.26 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.40 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.80 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.95 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.96 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–1.95 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.00 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–1.92 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.98 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.46–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 24–32°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.47–1.64 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–38°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–43°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 32–33°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V5+ and one P5+ atom. In th

36 MATERIALS SCIENCE↗