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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 1.86–2.62 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 1.85–2.64 Å. In the third 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 1.85–2.20 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 1.99–2.20 Å. In the fifth Li1+ site, Li1+ is bonded in a 2-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.58 Å. In the sixth Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is two shorter (1.90 Å) and one longer (1.92 Å) Li–O bond length. 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 1.86–2.00 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 1.82–1.96 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 1.86–1.92 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 1.85–1.98 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 1.85–1.99 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 37–39°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 31–37°. There are a spread of P–O bond distances ranging from 1.47–1.61 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 36–38°. 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 28–30°. 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 30–36°. There is one shorter (1.48 Å) and three longer (1.58 Å) P–O bond length. 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 38–39°. 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 36–39°. 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 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 1.48–1.62 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 39–46°. There are a spread of P–O bond distances ranging from 1.48–1.61 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 37–39°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. 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 32–35°. 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 21–25°. 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 corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–42°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 39–40°. There are a spread of P–O bond distances ranging from 1.51–1.61 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 38–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 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 bent 150 degrees geometry to one Li1+ and 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 distorted bent 150 degrees geometry to one Li1+, 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 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 bent 150 degrees geometry to 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 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a bent 120 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 distorted trigonal non-coplanar 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 3-coordinate geometry to one Li1+, 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a trigonal planar 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 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 bent 150 degrees geometry to one Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one 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 2-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the forty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the fiftieth O2- sit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7C120 by Materials Project

Li7C120 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are seven inequivalent Li sites. In the first Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.40–2.43 Å. In the second Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.38–2.44 Å. In the third Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.38–2.45 Å. In the fourth Li site, Li is bonded in a 2-coordinate geometry to seven C atoms. There are a spread of Li–C bond distances ranging from 2.39–2.43 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to two equivalent C atoms. Both Li–C bond lengths are 2.36 Å. In the sixth Li site, Li is bonded in a 4-coordinate geometry to two equivalent C atoms. Both Li–C bond lengths are 2.37 Å. In the seventh Li site, Li is bonded in a 4-coordinate geometry to two equivalent C atoms. Both Li–C bond lengths are 2.42 Å. There are sixty-four inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the second C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the third C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.45 Å. In the ninth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.42–1.47 Å. In the tenth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the eleventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.46 Å. In the twelfth C site, C is bonded in a trigonal non-coplanar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.41–1.47 Å. In the thirteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.55 Å) C–C bond length. In the fourteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.55 Å) C–C bond length. In the fifteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.40 Å) and one longer (1.55 Å) C–C bond length. In the sixteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.55 Å) C–C bond length. In the seventeenth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the eighteenth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the nineteenth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the twentieth C site, C is bonded in a trigonal planar geometry to three C atoms. Both C–C bond lengths are 1.44 Å. In the twenty-first C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.41 Å) and one longer (1.52 Å) C–C bond length. In the twenty-second C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.52 Å) C–C bond length. In the twenty-third C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.52 Å) C–C bond length. In the twenty-fourth C site, C is bonded in a trigonal planar geometry to three C atoms. There is one shorter (1.42 Å) and one longer (1.52 Å) C–C bond length. In the twenty-fifth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.51 Å. In the twenty-sixth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.52 Å. In the twenty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.51 Å. In the twenty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. There are a spread of C–C bond distances ranging from 1.39–1.52 Å. In the twenty-ninth C site, C is bonded to one Li and three C atoms to form distorted corner-sharing CLiC3 tetrahedra. The C–C bond length is 1.43 Å. In the thirtieth C site, C is bonded to one Li and three C atoms to form distorted corner-sharing CLiC3 tetrahedra. The C–C bond length is 1.44 Å. In the thirty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.41 Å. In the thirty-second C site, C is bonded to one Li and three C atoms to form distorted corner-sharing CLiC3 tetrahedra. The C–C bond length is 1.44 Å. In the thirty-third C site, C is bonded in a tetrahedral geometry to four C atoms. There is one shorter (1.52 Å) and one longer (1.61 Å) C–C bond length. In the thirty-fourth C site, C is bonded in a tetrahedral geometry to four C atoms. There is one shorter (1.52 Å) and one longer (1.60 Å) C–C bond length. In the thirty-fifth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.52 Å. In the thirty-sixth C site, C is bonded in a tetrahedral geometry to four C atoms. The C–C bond length is 1.52 Å. In the thirty-seventh C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the thirty-eighth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the thirty-ninth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the fortieth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. There is one shorter (1.44 Å) and one longer (1.45 Å) C–C bond length. In the forty-first C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-second C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-third C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-fourth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. The C–C bond length is 1.43 Å. In the forty-fifth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-sixth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-seventh C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-eighth C site, C is bonded in a 4-coordinate geometry to one Li and three C atoms. In the forty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fiftieth C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fifty-first C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fifty-second C site, C is bonded in a trigonal planar geometry to three C atoms. The C–C bond length is 1.47 Å. In the fifty-third C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. Both C–C bond lengths are 1.60 Å. In the fifty-fourth C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. There is one shorter (1.59 Å) and one longer (1.60 Å) C–C bond length. In the fifty-fifth C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. The C–C bond length is 1.60 Å. In the fifty-sixth C site, C is bonded to four C atoms to form CC4 tetrahedra that share a cornercorner with one CLiC3 tetrahedra and an edgeedge with one CC4 tetrahedra. The C–C bond length is 1.60 Å. In the fifty-seventh C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-eighth C site, C is bonded in a trigonal planar geometry to three C atoms. In the fifty-ninth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixtieth C site, C is bonded in a trigonal planar geometry to three C atoms. In the sixty-first C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra. In the sixty-second C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra. In the sixty-third C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra. In the sixty-fourth C site, C is bonded to one Li and three C atoms to form corner-sharing CLiC3 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V24O58 by Materials Project

Li3V24O58 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li sites. In the first Li site, Li is bonded in a distorted square pyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 1.98–2.53 Å. In the second Li site, Li is bonded in a trigonal pyramidal geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.09 Å. In the third Li site, Li is bonded in a square pyramidal geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.02–2.49 Å. There are twenty-four inequivalent V sites. In the first V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.41 Å. In the second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.38 Å. In the third V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.38 Å. In the fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.67–2.31 Å. In the fifth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.01 Å. In the sixth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.61–2.01 Å. In the seventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.48 Å. In the eighth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.47 Å. In the ninth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.65–2.28 Å. In the tenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.61–2.37 Å. In the eleventh V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.23 Å. In the twelfth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.70–2.35 Å. In the thirteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.71–2.21 Å. In the fourteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.68–2.42 Å. In the fifteenth V site, V is bonded in a distorted octahedral geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.26 Å. In the sixteenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. In the seventeenth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.62–2.45 Å. In the eighteenth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.60–2.01 Å. In the nineteenth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the twentieth V site, V is bonded in a 5-coordinate geometry to five O atoms. There are a spread of V–O bond distances ranging from 1.62–2.00 Å. In the twenty-first V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.41 Å. In the twenty-second V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.66–2.27 Å. In the twenty-third V site, V is bonded in a 5-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.63–2.41 Å. In the twenty-fourth V site, V is bonded in a 6-coordinate geometry to six O atoms. There are a spread of V–O bond distances ranging from 1.64–2.37 Å. There are fifty-eight inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Li and one V atom. In the third O site, O is bonded in a linear geometry to two V atoms. In the fourth O site, O is bonded in a linear geometry to two V atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Li and one V atom. In the sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the seventh O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the eighth O site, O is bonded to four V atoms to form a mixture of distorted corner and edge-sharing OV4 trigonal pyramids. In the ninth O site, O is bonded in a single-bond geometry to two V atoms. In the tenth O site, O is bonded in a 2-coordinate geometry to one Li and two V atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twelfth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirteenth O site, O is bonded in a trigonal planar geometry to three V atoms. In the fourteenth O site, O is bonded in a trigonal planar geometry to three V atoms. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the seventeenth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the eighteenth O site, O is bonded in a 4-coordinate geometry to four V atoms. In the nineteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twentieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-first O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-second O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the twenty-fourth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one V atom. In the twenty-sixth O site, O is bonded in a single-bond geometry to one V atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twenty-eighth O site, O is bonded in a bent 120 degrees geometry to one Li and one V atom. In the twenty-ninth O site, O is bonded in a linear geometry to two V atoms. In the thirtieth O site, O is bonded in a linear geometry to two V atoms. In the thirty-first O site, O is bonded in a linear geometry to two V atoms. In the thirty-second O site, O is bonded in a linear geometry to two V atoms. In the thirty-third O site, O is bonded in a single-bond geometry to one V atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one Li and one V atom. In the thirty-fifth O site, O is bonded in a single-bond geometry to one V atom. In the thirty-sixth O site, O is bonded in a single-bond geometry to one V atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the thirty-eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the thirty-ninth O site, O is bonded in a 3-coordinate geometry to three V atoms. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to three V atoms. In the forty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-second O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-third O site, O is bonded in a 4-coordinate geometry to four V atoms. In the forty-fourth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the forty-fifth O site, O is bonded in a distorted T-shaped geometry to three V atoms. In the forty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the forty-seventh O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-eighth O site, O is bonded in a trigonal planar geometry to three V atoms. In the forty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fiftieth O site, O is bonded in a distorted trigonal non-coplanar geometry to three V atoms. In the fifty-first O site, O is bonded in a distorted single-bond geometry to two V atoms. In the fifty-second O site, O is bonded in a 2-coordinate geometry to one Li and one V atom. In the fifty-third O site, O is bonded in a 4-coordinate geometry to four V atoms. In the fifty-fourth O site, O is bonded to four V atoms to form distorted edge-sharing OV4 trigonal pyramids. In the fifty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Li and one V atom. In the fifty-sixth O site, O is bonded in a bent 120 degrees geometry to one Li and one V atom. In the fifty-seventh O site, O is bonded in a bent 150 degrees geometry to one Li and one V atom. In the fifty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one V atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr20P12Br(O16F)3 by Materials Project

Sr20P12Br(O16F)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Sr sites. In the first Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.96 Å. In the second Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.58–2.99 Å. In the third Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.57–3.09 Å. In the fourth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–3.07 Å. In the fifth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.09 Å. In the sixth Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.54–2.59 Å. In the seventh Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.60–2.96 Å. In the eighth Sr site, Sr is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Sr–O bond distances ranging from 2.59–2.99 Å. In the ninth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.43 Å. In the tenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.84 Å. The Sr–Br bond length is 2.97 Å. In the eleventh Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.43–2.85 Å. The Sr–Br bond length is 2.95 Å. In the twelfth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.91 Å. The Sr–F bond length is 2.45 Å. In the thirteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one Br atom. There are a spread of Sr–O bond distances ranging from 2.45–2.85 Å. The Sr–Br bond length is 2.96 Å. In the fourteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.50–2.86 Å. The Sr–F bond length is 2.43 Å. In the fifteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.92 Å. The Sr–F bond length is 2.52 Å. In the sixteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.85 Å. The Sr–F bond length is 2.43 Å. In the seventeenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. The Sr–F bond length is 2.44 Å. In the eighteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.92 Å. The Sr–F bond length is 2.52 Å. In the nineteenth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.51–2.86 Å. The Sr–F bond length is 2.43 Å. In the twentieth Sr site, Sr is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Sr–O bond distances ranging from 2.54–2.90 Å. The Sr–F bond length is 2.52 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the second P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the third P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fourth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the fifth P site, P is bonded in a tetrahedral geometry to four O atoms. All P–O bond lengths are 1.56 Å. In the sixth P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the seventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the ninth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. In the tenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eleventh P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the twelfth P site, P is bonded in a tetrahedral geometry to four O atoms. There is three shorter (1.56 Å) and one longer (1.57 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the second O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Sr and one P atom. In the fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixth O site, O is bonded in a distorted single-bond geometry to two Sr and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the twenty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the twenty-eighth O site, O is bonded in a distorted tetrahedral geometry to three Sr and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-third O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Sr and one P atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-fourth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-seventh O site, O is bonded in a 1-coordinate geometry to three Sr and one P atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Sr and one P atom. Br is bonded in a 3-coordinate geometry to three Sr atoms. There are three inequivalent F sites. In the first F site, F is bonded in a trigonal planar geometry to three Sr atoms. In the second F site, F is bonded in a trigonal non-coplanar geometry to three Sr atoms. In the third F site, F is bonded in a trigonal planar geometry to three Sr atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Sc2Mo(PO6)2 by Materials Project

K2Sc2Mo(PO6)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of K–O bond distances ranging from 2.94–3.31 Å. In the second K1+ site, K1+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.81–3.33 Å. In the third K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.84–3.24 Å. In the fourth K1+ site, K1+ is bonded in a 2-coordinate geometry to twelve O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.48 Å. In the fifth K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.78–3.37 Å. In the sixth K1+ site, K1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of K–O bond distances ranging from 2.89–2.97 Å. In the seventh K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.82–3.37 Å. In the eighth K1+ site, K1+ is bonded in a 2-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.86–3.23 Å. There are eight inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three MoO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the second Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.03–2.21 Å. In the third Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one MoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.17 Å. In the fourth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.05–2.17 Å. In the fifth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with three MoO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.00–2.17 Å. In the sixth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.09–2.11 Å. In the seventh Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share corners with two MoO4 tetrahedra and corners with four PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.04–2.16 Å. In the eighth Sc3+ site, Sc3+ is bonded to six O2- atoms to form ScO6 octahedra that share a cornercorner with one MoO4 tetrahedra and corners with five PO4 tetrahedra. There are a spread of Sc–O bond distances ranging from 2.08–2.16 Å. There are four inequivalent Mo6+ sites. In the first Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 17–48°. There is three shorter (1.78 Å) and one longer (1.81 Å) Mo–O bond length. In the second Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–49°. There are a spread of Mo–O bond distances ranging from 1.77–1.80 Å. In the third Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 12–49°. There is three shorter (1.78 Å) and one longer (1.81 Å) Mo–O bond length. In the fourth Mo6+ site, Mo6+ is bonded to four O2- atoms to form MoO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 15–52°. There is one shorter (1.77 Å) and three longer (1.79 Å) Mo–O bond length. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 20–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 6–45°. There is three shorter (1.55 Å) and one 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 corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 10–45°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 13–42°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 18–48°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 21–50°. All P–O bond lengths are 1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 7–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four ScO6 octahedra. The corner-sharing octahedra tilt angles range from 16–47°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one Mo6+ atom. In the third O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one Mo6+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one Mo6+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted linear geometry to two K1+, one Sc3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted linear geometry to one K1+, one Sc3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Sc3+ and one Mo6+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one Mo6+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two K1+, one Sc3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to three K1+, one Sc3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one Mo6+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+, one Sc3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one Mo6+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two K1+, one Sc3+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one K1+, one Sc3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one K1+, one Sc3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7P12WO48 by Materials Project

Li8WFe7P12O48 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 1.95–1.99 Å. In the second 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 1.95–2.03 Å. 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 1.93–2.02 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 1.93–1.98 Å. In the fifth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–1.98 Å. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.15 Å. In the seventh 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 1.96–2.03 Å. 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 1.92–2.17 Å. W is bonded to six O atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of W–O bond distances ranging from 1.90–1.98 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 1.94–2.11 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 1.97–2.08 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 1.95–2.10 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 1.92–2.15 Å. In the fifth 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 1.96–2.18 Å. In the sixth 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 1.92–2.14 Å. In the seventh 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 1.96–2.04 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 WO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 21–39°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the second 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 12–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third 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 fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–41°. There are a spread of P–O bond distances ranging from 1.51–1.64 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 a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 10–42°. There is one shorter (1.54 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 27–36°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the seventh 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 26–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 8–44°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–47°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.51–1.64 Å. In the eleventh 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 twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. 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 distorted T-shaped 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 planar 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 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal planar 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 trigonal planar geometry to one Li, one W, and one P atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped 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 W 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 W, 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 W, 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 T-shaped geometry to one Li, one W, and one P atom. In the forty-fourth O site, O is bonded in a distorted T-shaped 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 site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2VF6 by Materials Project

Li2VF6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–1.97 Å. In the second Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 48–66°. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the third Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with four VF6 octahedra, an edgeedge with one LiF6 octahedra, and an edgeedge with one VF6 octahedra. The corner-sharing octahedra tilt angles range from 32–47°. There are a spread of Li–F bond distances ranging from 2.02–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of Li–F bond distances ranging from 2.00–2.36 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.93–2.54 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.46 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.47 Å. In the eighth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share corners with three LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and an edgeedge with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–56°. There are a spread of Li–F bond distances ranging from 1.99–2.38 Å. In the ninth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.62 Å. In the tenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with four VF6 octahedra, an edgeedge with one VF6 octahedra, and edges with two LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–52°. There are a spread of Li–F bond distances ranging from 2.00–2.44 Å. In the eleventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.00 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 51–63°. There are a spread of Li–F bond distances ranging from 1.85–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one LiF6 octahedra and corners with four VF6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Li–F bond distances ranging from 1.90–1.98 Å. In the fourteenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with four VF6 octahedra and edges with two LiF6 octahedra. The corner-sharing octahedra tilt angles range from 47–64°. There are a spread of Li–F bond distances ranging from 1.87–1.98 Å. In the fifteenth Li1+ site, Li1+ is bonded to six F1- atoms to form distorted LiF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two VF6 octahedra, a cornercorner with one LiF4 tetrahedra, an edgeedge with one LiF6 octahedra, and edges with two VF6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. There are a spread of Li–F bond distances ranging from 1.95–2.39 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–1.95 Å. There are eight inequivalent V4+ sites. In the first V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and edges with three LiF6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of V–F bond distances ranging from 1.81–1.95 Å. In the second V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 30°. There are a spread of V–F bond distances ranging from 1.84–1.95 Å. In the third V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–62°. There are a spread of V–F bond distances ranging from 1.83–1.98 Å. In the fourth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with four LiF6 octahedra and a cornercorner with one LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–54°. There are a spread of V–F bond distances ranging from 1.81–1.95 Å. In the fifth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra, corners with two LiF4 tetrahedra, and edges with two LiF6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of V–F bond distances ranging from 1.82–2.00 Å. In the sixth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share a cornercorner with one LiF6 octahedra and corners with two LiF4 tetrahedra. The corner-sharing octahedral tilt angles are 40°. There are a spread of V–F bond distances ranging from 1.80–2.01 Å. In the seventh V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF6 octahedra and corners with three LiF4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of V–F bond distances ranging from 1.84–1.97 Å. In the eighth V4+ site, V4+ is bonded to six F1- atoms to form VF6 octahedra that share corners with three LiF6 octahedra, a cornercorner with one LiF4 tetrahedra, and an edgeedge with one LiF6 octahedra. The corner-sharing octahedra tilt angles range from 34–47°. There are a spread of V–F bond distances ranging from 1.80–1.95 Å. There are forty-eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the second F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the third F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the seventh F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the tenth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the eleventh F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twelfth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the thirteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fourteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the fifteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the eighteenth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the nineteenth F1- site, F1- is bonded in a distorted single-bond geometry to one V4+ atom. In the twentieth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-second F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the twenty-third F1- site, F1- is bonded in a trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the twenty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the twenty-fifth F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the twenty-sixth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-seventh F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the twenty-eighth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one V4+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirtieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one V4+ atom. In the thirty-third F1- site, F1- is bonded to three Li1+ and one V4+ atom to form distorted corner-sharing FLi3V trigonal pyramids. In the thirty-fourth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom. In the thirty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-sixth F1- site, F1- is bonded in a 4-coordinate geometry to three Li1+ and one V4+ atom. In the thirty-seventh F1- site, F1- is bonded to three Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing FLi3V tetrahedra. In the thirty-eighth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one V4+ atom. In the thirty-ninth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the fortieth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the forty-first F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one V4+ atom. In the forty-second F1- site, F1- is bonded to three Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing FLi3V trigonal pyramids. In the forty-third F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-fourth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one V4+ atom. In the forty-fifth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-sixth F1- site, F1- is bonded in a trigonal planar geometry to two Li1+ and one V4+ atom. In the forty-seventh F1- site, F1- is bonded in a water-like geometry to one Li1+ and one V4+ atom. In the forty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on BaCa3Zr16(PO4)24 by Materials Project

BaCa3Zr16(PO4)24 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a distorted hexagonal planar geometry to six O atoms. All Ba–O bond lengths are 2.67 Å. There are two inequivalent Ca sites. In the first Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are one shorter (2.50 Å) and five longer (2.51 Å) Ca–O bond lengths. In the second Ca site, Ca is bonded in a distorted hexagonal planar geometry to six O atoms. There are four shorter (2.50 Å) and two longer (2.51 Å) Ca–O bond lengths. There are eight inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.04 Å) and three longer (2.16 Å) Zr–O bond lengths. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.05 Å) and three longer (2.19 Å) Zr–O bond lengths. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.19 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.12 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.13 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.08–2.16 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.07–2.15 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 corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–34°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–35°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–42°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the twenty-seventh O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the twenty-ninth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-first O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-second O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Ba, one Zr, and one P atom. In the thirty-fourth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Ca, one Zr, and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr12Fe7O48 by Materials Project

Cr12Fe7O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Cr sites. In the first Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of Cr–O bond distances ranging from 1.66–1.69 Å. In the second Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–51°. There are a spread of Cr–O bond distances ranging from 1.59–1.72 Å. In the third Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of Cr–O bond distances ranging from 1.60–1.72 Å. In the fourth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 21–50°. There is three shorter (1.67 Å) and one longer (1.68 Å) Cr–O bond length. In the fifth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one FeO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 23–51°. There are a spread of Cr–O bond distances ranging from 1.60–1.71 Å. In the sixth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with five FeO6 octahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Cr–O bond distances ranging from 1.65–1.78 Å. In the seventh Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 17–53°. There is one shorter (1.60 Å) and three longer (1.70 Å) Cr–O bond length. In the eighth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There is two shorter (1.64 Å) and two longer (1.70 Å) Cr–O bond length. In the ninth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–50°. There are a spread of Cr–O bond distances ranging from 1.60–1.70 Å. In the tenth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the eleventh Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two FeO6 octahedra and corners with two equivalent FeO6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 42–45°. There is two shorter (1.66 Å) and two longer (1.68 Å) Cr–O bond length. In the twelfth Cr site, Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–52°. There are a spread of Cr–O bond distances ranging from 1.65–1.69 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form distorted FeO6 pentagonal pyramids that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.18 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.96–2.16 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra and corners with six CrO4 tetrahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of Fe–O bond distances ranging from 1.96–2.17 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.05 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the fifth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the twelfth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fifteenth O site, O is bonded in a distorted linear geometry to one Cr and one Fe atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the eighteenth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the twentieth O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-first O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the twenty-third O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Cr and two Fe atoms. In the twenty-sixth O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the twenty-seventh O site, O is bonded in a single-bond geometry to one Cr atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-first O site, O is bonded in a distorted bent 120 degrees geometry to one Cr and one Fe atom. In the thirty-second O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-third O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-fourth O site, O is bonded in a distorted linear geometry to one Cr and one Fe atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the fortieth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-first O site, O is bonded in a bent 150 degrees geometry to one Cr and one Fe atom. In the forty-second O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-third O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Cr atom. In the forty-fifth O site, O is bonded in a single-bond geometry to one Cr atom. In the forty-sixth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-seventh O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom. In the forty-eighth O site, O is bonded in a bent 120 degrees geometry to one Cr and one Fe atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NdTi12(Bi5O16)3 by Materials Project

NdTi12(Bi5O16)3 is Pb (Zr_0.50 Ti_0.48) O_3-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nd3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.58 Å. There are twelve inequivalent Ti4+ sites. In the 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 1.77–2.43 Å. In the 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 1.78–2.41 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 1.78–2.44 Å. In the fourth 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 1.77–2.42 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ti–O bond distances ranging from 1.85–2.11 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- 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 1.86–2.10 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- 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 1.84–2.11 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–29°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth 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 1.78–2.36 Å. In the tenth 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 1.78–2.36 Å. In the eleventh 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 1.78–2.36 Å. In the twelfth 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 1.78–2.37 Å. There are fourteen inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.24–2.69 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.64 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.22–2.65 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.23–2.66 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.91 Å. In the ninth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.83 Å. In the tenth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.84 Å. In the eleventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.86 Å. In the twelfth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.52 Å. In the thirteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.53 Å. In the fourteenth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–2.52 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ti4+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted tetrahedral geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two equivalent Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Ti4+ and two Bi3+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. The O–Bi bond length is 2.33 Å. In the thirtieth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. The O–Bi bond length is 2.45 Å. In the thirty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Ti4+ and two Bi3+ atoms. In the forty-first O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-second O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-third O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fourth O2- site, O2- is bonded to four Bi3+ atoms to form a mixture of edge and corner-sharing OBi4 tetrahedra. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Nd3+, two Ti4+, and one Bi3+ atom. In the forty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to two Ti4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ni3(PO4)4 by Materials Project

Ni3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.12 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.21 Å. In the third Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.12 Å. In the fourth Ni4+ site, Ni4+ is bonded to five O2- atoms to form distorted NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.92–2.09 Å. In the fifth Ni4+ site, Ni4+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Ni–O bond distances ranging from 1.92–2.08 Å. In the sixth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.21 Å. In the seventh Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.97–2.19 Å. In the eighth Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one NiO5 trigonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.11 Å. In the ninth Ni4+ site, Ni4+ is bonded to five O2- atoms to form NiO5 trigonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with three PO4 tetrahedra, an edgeedge with one NiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Ni–O bond distances ranging from 1.92–2.09 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 NiO6 octahedra and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–49°. 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 NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–44°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–44°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–45°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 30–44°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and corners with two NiO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–50°. 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 NiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–47°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 33–49°. 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 NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 28–53°. There is two shorter (1.52 Å) and two longer (1.56 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 29–53°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and an edgeedge with one NiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 32–48°. 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 bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Ni4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ni4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ni4+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V8(PO4)12 by Materials Project

Li7V8(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven 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 1.97–2.06 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 1.97–2.03 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the sixth 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 2.00–2.06 Å. In the seventh 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 1.98–2.08 Å. There are eight inequivalent V+3.62+ sites. In the first V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.83–2.01 Å. In the second V+3.62+ site, V+3.62+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.87–2.01 Å. In the third V+3.62+ site, V+3.62+ 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 2.00–2.10 Å. In the fourth V+3.62+ site, V+3.62+ 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 1.98–2.09 Å. In the fifth V+3.62+ site, V+3.62+ 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 1.84–2.00 Å. In the sixth V+3.62+ site, V+3.62+ 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 1.86–2.02 Å. In the seventh V+3.62+ site, V+3.62+ 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 eighth V+3.62+ site, V+3.62+ 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 1.89–2.05 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 four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–38°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–37°. There is two shorter (1.53 Å) and two longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–43°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 23–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 16–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–46°. 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 four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 18–38°. There is one shorter (1.52 Å) and three 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 corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 17–42°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–47°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four VO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–41°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted linear geometry to one V+3.62+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.62+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.62+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted linear geometry to one V+3.62+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.62+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one V+3.62+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.62+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.62+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.62+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.62+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.62+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.62+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a linear geometry to one V+3.62+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.62+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.62+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.62+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.62+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.62+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a linear geometry to one V+3.62+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Mo12H31Pt2O59 by Materials Project

K7Mo12Pt2H31O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.76–3.14 Å. In the third K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.02 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to one H and seven O atoms. The K–H bond length is 2.92 Å. There are a spread of K–O bond distances ranging from 2.73–2.97 Å. In the fifth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.69–3.41 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.69–3.18 Å. In the seventh K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.61–3.32 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.41 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.35 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.27 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.31 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.37 Å. In the tenth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.38 Å. In the eleventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the twelfth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.07 Å. There are thirty-one 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 0.98 Å. In the fourth 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 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 single-bond geometry to one O atom. The H–O bond length is 0.98 Å. In the eighth 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 ninth 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 tenth 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 eleventh 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 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 1.00 Å. In the fifteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.48 Å) H–O bond length. In the sixteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.04 Å) and one longer (1.49 Å) H–O bond length. In the seventeenth 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 eighteenth 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 nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-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 twenty-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 twenty-third 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 twenty-fourth 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 twenty-fifth 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 twenty-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 twenty-seventh H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the twenty-eighth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. In the twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.07 Å) and one longer (1.46 Å) H–O bond length. In the thirtieth 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 thirty-first H site, H is bonded in a single-bond geometry to one K and one O atom. The H–O bond length is 0.98 Å. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the second O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Mo, one Pt, and one H atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one K and two Mo atoms. In the seventh O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the eighth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the ninth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the tenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the eleventh O site, O is bonded in a single-bond geometry to two K and one Mo atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fourteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the fifteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the sixteenth O site, O is bonded in a water-like geometry to two K and two H atoms. In the seventeenth O site, O is bonded in a water-like geometry to two Mo atoms. In the eighteenth O site, O is bonded in a water-like geometry to two Mo atoms. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-third O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fourth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K, one Mo, and one H atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the thirty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the thirty-third O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fourth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-ninth O site, O is bonded in a water-like geometry to one K and two H atoms. In the fortieth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-second O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the forty-eighth O site, O is bonded in a water-like geometry to one K and two H atoms. In the forty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the fiftieth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7Te(PO4)12 by Materials Project

Li8Fe7Te(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 1.95–1.99 Å. In the second 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 1.94–2.04 Å. 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 1.93–2.01 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 1.92–1.97 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 1.92–1.98 Å. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.89–2.07 Å. In the seventh 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 1.96–2.02 Å. 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 1.91–2.09 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 1.93–2.10 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 1.97–2.07 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 1.95–2.10 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 1.91–2.15 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 an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the sixth 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 1.91–2.15 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 an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.04 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 TeO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 20–37°. There are a spread of P–O bond distances ranging from 1.50–1.63 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 26–36°. There is two shorter (1.53 Å) and two longer (1.55 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. The corner-sharing octahedra tilt angles range from 26–36°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.51–1.66 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 a cornercorner with one LiO4 trigonal pyramid. 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 11–42°. 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 TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.51–1.66 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 10–42°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 6–47°. There are a spread of P–O bond distances ranging from 1.51–1.65 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra, corners with three FeO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 13–43°. There is three shorter (1.53 Å) and one longer (1.63 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one TeO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 14–44°. There are a spread of P–O bond distances ranging from 1.51–1.66 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 a cornercorner with one LiO4 trigonal pyramid. 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. Te is bonded to six O atoms to form TeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Te–O bond distances ranging from 1.92–2.01 Å. 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 distorted T-shaped 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 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted T-shaped 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 trigonal planar geometry to one Li, one P, and one Te atom. In the twenty-eighth O site, O is bonded in a distorted T-shaped 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 P and one Te 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 P, and one Te 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 P, and one Te 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 P, and one Te atom. In the forty-fourth O site, O is bonded in a distorted T-shaped 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 site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one P and one Te atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K7Mo12H29Pt2O59 by Materials Project

K7Mo12Pt2H29O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.70–2.97 Å. In the second K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.71–2.99 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.76–3.19 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.16 Å. In the fifth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.58–3.29 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.13 Å. In the seventh K site, K is bonded in a distorted pentagonal bipyramidal geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.78–3.09 Å. There are twelve inequivalent Mo sites. In the first Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.33 Å. In the second Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.75–2.32 Å. In the third Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.35 Å. In the fourth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.36 Å. In the fifth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.42 Å. In the sixth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.34 Å. In the seventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the eighth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the ninth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.73–2.36 Å. In the tenth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.26 Å. In the eleventh Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. In the twelfth Mo site, Mo is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mo–O bond distances ranging from 1.74–2.31 Å. There are two inequivalent Pt sites. In the first Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.01–2.05 Å. In the second Pt site, Pt is bonded in an octahedral geometry to six O atoms. There are a spread of Pt–O bond distances ranging from 2.00–2.07 Å. There are twenty-nine 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 0.98 Å. In the fourth 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 fifth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the sixth H site, H is bonded in a single-bond geometry to one O atom. The H–O bond length is 0.97 Å. In the seventh H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.56 Å) H–O bond length. In the eighth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.57 Å) H–O bond length. In the ninth 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 tenth 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 eleventh 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 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 linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.53 Å) H–O bond length. In the fourteenth H site, H is bonded in a distorted linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.56 Å) H–O bond length. 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 single-bond geometry to one O atom. The H–O bond length is 0.99 Å. 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. In the nineteenth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.03 Å) and one longer (1.49 Å) H–O bond length. In the twentieth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.02 Å) and one longer (1.52 Å) H–O bond length. In the twenty-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 twenty-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 twenty-third 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 twenty-fourth 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 twenty-fifth 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 twenty-sixth 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 twenty-seventh 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 twenty-eighth 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 twenty-ninth H site, H is bonded in a linear geometry to two O atoms. There is one shorter (1.05 Å) and one longer (1.52 Å) H–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a water-like geometry to two K and two H atoms. In the second O site, O is bonded in a water-like geometry to two K and two H atoms. In the third O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fourth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the fifth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the sixth O site, O is bonded in a distorted single-bond geometry to one Mo atom. In the seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to one K and three H atoms. In the ninth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Mo and one H atom. In the eleventh O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the twelfth O site, O is bonded in a distorted water-like geometry to one K and two H atoms. In the thirteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fourteenth O site, O is bonded in a single-bond geometry to one Mo atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the seventeenth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the eighteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Mo and one Pt atom. In the nineteenth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twentieth O site, O is bonded in a trigonal planar geometry to one K and two Mo atoms. In the twenty-first O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to two K, one Mo, and one H atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to one K and one Mo atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the twenty-ninth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirtieth O site, O is bonded in a water-like geometry to two K and two H atoms. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two K and one Mo atom. In the thirty-fifth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-sixth O site, O is bonded in a bent 120 degrees geometry to two Mo atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-eighth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the thirty-ninth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to two Mo and one Pt atom. In the forty-first O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-second O site, O is bonded in a single-bond geometry to one K and one Mo atom. In the forty-third O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one K and one Mo atom. In the forty-fifth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-sixth O site, O is bonded in a distorted linear geometry to one K and one Mo atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to two Mo, one Pt, and one H atom. In the forty-ninth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fiftieth O site, O is bonded in a 2-coordinate geometry to one K, one Mo, and one H atom. In the fifty-first O site, O is bonded in a linear geometry to two K atoms. In the fifty-second O site, O is bonded in a water-like geometry to two K and two H atoms. In the fifty-third O site, O is bonded in a water-like geometry to two

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CrN2 by Materials Project

CrN2 is High (Orthorhombic) Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Cr6+ sites. In the first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. In the second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. In the third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.80 Å. In the fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.78 Å. In the fifth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.78 Å. In the sixth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.78 Å. In the seventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.78 Å. In the eighth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. In the ninth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.78 Å. In the tenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. In the eleventh Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.78 Å. In the twelfth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. In the thirteenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.78 Å. In the fourteenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.78 Å. In the fifteenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.78 Å. In the sixteenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. In the seventeenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.80 Å. In the eighteenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. In the nineteenth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.78 Å. In the twentieth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.80 Å. In the twenty-first Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.66–1.78 Å. In the twenty-second Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. In the twenty-third Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.65–1.78 Å. In the twenty-fourth Cr6+ site, Cr6+ is bonded to four N3- atoms to form corner-sharing CrN4 tetrahedra. There are a spread of Cr–N bond distances ranging from 1.68–1.81 Å. There are forty-eight inequivalent N3- sites. In the first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the sixth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the tenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eleventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twelfth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirteenth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the fourteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fifteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the sixteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the seventeenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the eighteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the nineteenth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twentieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-fifth N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the twenty-sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the twenty-ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirtieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-first N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-third N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-fifth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the thirty-ninth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the fortieth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-first N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the forty-second N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-third N3- site, N3- is bonded in a bent 150 degrees geometry to two Cr6+ atoms. In the forty-fourth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-fifth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-sixth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-seventh N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms. In the forty-eighth N3- site, N3- is bonded in a linear geometry to two Cr6+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn(PO3)4 by Materials Project

LiMn(PO3)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.45 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.51 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with eight PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.53 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with eight PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.01–2.41 Å. There are four inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.06–2.50 Å. In the second Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.05–2.57 Å. In the third Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.53 Å. In the fourth Mn3+ site, Mn3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Mn–O bond distances ranging from 2.07–2.52 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 LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 73–78°. There are a spread of P–O bond distances ranging from 1.49–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–49°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–73°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 74–77°. There are a spread of P–O bond distances ranging from 1.48–1.64 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 corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–47°. There are a spread of P–O bond distances ranging from 1.49–1.62 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 corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of P–O bond distances ranging from 1.50–1.61 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 corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–75°. There is two shorter (1.51 Å) and two longer (1.63 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 two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 70–76°. There are a spread of P–O bond distances ranging from 1.50–1.63 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 corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. There are a spread of P–O bond distances ranging from 1.49–1.63 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 corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 69–72°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 75–77°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–48°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two LiO6 octahedra and corners with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 71–78°. There are a spread of P–O bond distances ranging from 1.48–1.64 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two P5+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+ and two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two P5+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two P5+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn3+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn3+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SrCa2Al6(SiO5)6 by Materials Project

SrCa2Al6(SiO5)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Sr sites. In the first Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. In the second Sr site, Sr is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Sr–O bond distances ranging from 2.48–2.66 Å. There are four inequivalent Ca sites. In the first Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.59 Å. In the second Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.60 Å. In the third Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.59 Å. In the fourth Ca site, Ca is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.63 Å. There are ten inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.89–1.98 Å. In the fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the seventh Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.86–2.00 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four SiO4 tetrahedra and edges with two equivalent AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.00 Å. There are nine inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There are a spread of Si–O bond distances ranging from 1.63–1.67 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–60°. There are a spread of Si–O bond distances ranging from 1.64–1.67 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four AlO6 octahedra and a cornercorner with one SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. There are fifty-five inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the second O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the third O site, O is bonded in a 3-coordinate geometry to one Ca and two Si atoms. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Sr and two equivalent Si atoms. In the fifth O site, O is bonded in a 2-coordinate geometry to one Sr and two equivalent Si atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to one Ca and two equivalent Si atoms. In the seventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eighth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the ninth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the eleventh O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. There is one shorter (1.97 Å) and one longer (1.98 Å) O–Al bond length. In the twelfth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the thirteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the fifteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. In the sixteenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. Both O–Al bond lengths are 2.00 Å. The O–Si bond length is 1.66 Å. In the seventeenth O site, O is bonded in a 3-coordinate geometry to two Al and one Si atom. The O–Si bond length is 1.65 Å. In the eighteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.88 Å. In the twenty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fourth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.87 Å. The O–Si bond length is 1.63 Å. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the twenty-ninth O site, O is bonded in a water-like geometry to two Al atoms. In the thirtieth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-first O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-second O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.89 Å. In the thirty-third O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fourth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-fifth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-sixth O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-seventh O site, O is bonded in a water-like geometry to two Al atoms. In the thirty-eighth O site, O is bonded in a water-like geometry to two Al atoms. Both O–Al bond lengths are 1.90 Å. In the thirty-ninth O site, O is bonded in a single-bond geometry to one Ca atom. In the fortieth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-first O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-second O site, O is bonded in a single-bond geometry to one Sr atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to one Sr atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one Ca atom. In the forty-fifth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the forty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. The O–Al bond length is 1.86 Å. The O–Si bond length is 1.63 Å. In the forty-seventh O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Si bond length is 1.64 Å. In the forty-eighth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the forty-ninth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fiftieth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-first O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-second O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. The O–Al bond length is 1.87 Å. In the fifty-third O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom. In the fifty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Sr, one Al, and one Si atom. In the fifty-fifth O site, O is bonded in a trigonal planar geometry to one Ca, one Al, and one Si atom.

36 MATERIALS SCIENCE↗