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DOE OSTI2020

Materials Data on Li3La8Ti9Cr3O36 by Materials Project

Li3La8Ti9Cr3O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.34–2.46 Å. In the second Li1+ site, Li1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Li–O bond distances ranging from 2.31–2.84 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.38–2.44 Å. There are eight inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.52 Å. In the second La3+ site, La3+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.98 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.88 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the fifth La3+ site, La3+ is bonded in a 11-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.53 Å. In the sixth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.55 Å. In the seventh La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.54 Å. In the eighth La3+ site, La3+ is bonded in a 12-coordinate geometry to five O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.52 Å. There are nine inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Ti–O bond distances ranging from 1.92–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–28°. There are a spread of Ti–O bond distances ranging from 1.95–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–27°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 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 21–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.02 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 21–29°. There are a spread of Ti–O bond distances ranging from 1.94–2.04 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–27°. There are a spread of Ti–O bond distances ranging from 1.85–2.10 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–27°. There are a spread of Ti–O bond distances ranging from 1.96–2.00 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one TiO6 octahedra and corners with five CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–25°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share a cornercorner with one CrO6 octahedra and corners with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–29°. There are a spread of Cr–O bond distances ranging from 2.00–2.03 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with two TiO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cr–O bond distances ranging from 1.98–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent La3+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ti4+, and one Cr3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, one Ti4+, and one Cr3+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr3+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cr3+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Cr3+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, one Ti4+, and one Cr3+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+ and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to one La3+, one Ti4+, and one Cr3+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 5-coordinate geometry to one La3+ and two Cr3+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one La3+, one Ti4+, and one Cr3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Li1+, two La3+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Cr3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one La3+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Ti4+, and one Cr3+ atom. In the thirty-second O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and two Cr3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Li1+, one La3+, and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Ti4+, and one Cr3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi23O40 by Materials Project

MgTi23O40 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form distorted MgO6 octahedra that share corners with two TiO6 octahedra and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mg–O bond distances ranging from 2.01–2.17 Å. There are twenty-three inequivalent Ti+3.39+ sites. In the first Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the second Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the third Ti+3.39+ site, Ti+3.39+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.95–2.17 Å. In the fourth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.19 Å. In the fifth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.16 Å. In the sixth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.21 Å. In the seventh Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 27–55°. There are a spread of Ti–O bond distances ranging from 1.84–2.21 Å. In the eighth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with three TiO6 octahedra, and edges with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 23–55°. There are a spread of Ti–O bond distances ranging from 1.86–2.24 Å. In the ninth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 31–54°. There are a spread of Ti–O bond distances ranging from 1.94–2.20 Å. In the tenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.15 Å. In the eleventh Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the twelfth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.17 Å. In the thirteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.16 Å. In the fourteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with five TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Ti–O bond distances ranging from 1.92–2.22 Å. In the fifteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.18 Å. In the sixteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–56°. There are a spread of Ti–O bond distances ranging from 1.89–2.23 Å. In the seventeenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–55°. There are a spread of Ti–O bond distances ranging from 1.91–2.22 Å. In the eighteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–52°. There are a spread of Ti–O bond distances ranging from 1.92–2.24 Å. In the nineteenth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with four TiO6 octahedra, an edgeedge with one MgO6 octahedra, and edges with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 26–51°. There are a spread of Ti–O bond distances ranging from 1.92–2.21 Å. In the twentieth Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Ti–O bond distances ranging from 1.94–2.16 Å. In the twenty-first Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–40°. There are a spread of Ti–O bond distances ranging from 1.93–2.17 Å. In the twenty-second Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. In the twenty-third Ti+3.39+ site, Ti+3.39+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are a spread of Ti–O bond distances ranging from 1.92–2.20 Å. There are forty inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the second O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the third O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fourth O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OMgTi3 trigonal pyramids. In the fifth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.39+ atoms. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the tenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Mg2+ and two Ti+3.39+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the twelfth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the fifteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the sixteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the seventeenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the eighteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to four Ti+3.39+ atoms. In the twenty-second O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-fifth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti+3.39+ atoms. In the thirty-fifth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-sixth O2- site, O2- is bonded to one Mg2+ and three Ti+3.39+ atoms to form distorted OMgTi3 trigonal pyramids that share corners with four OTi4 trigonal pyramids and edges with four OMgTi3 trigonal pyramids. In the thirty-seventh O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-eighth O2- site, O2- is bonded to four Ti+3.39+ atoms to form a mixture of distorted edge and corner-sharing OTi4 trigonal pyramids. In the thirty-ninth O

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3(BO5)2 by Materials Project

Li3V3(BO5)2 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with five VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–29°. There are a spread of Li–O bond distances ranging from 2.05–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–68°. There are a spread of Li–O bond distances ranging from 2.07–2.25 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–64°. There are a spread of Li–O bond distances ranging from 2.02–2.43 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four LiO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Li–O bond distances ranging from 2.05–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with five LiO6 octahedra. The corner-sharing octahedra tilt angles range from 29–57°. There are a spread of Li–O bond distances ranging from 1.99–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–70°. There are a spread of Li–O bond distances ranging from 2.10–2.21 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 42–43°. There are a spread of V–O bond distances ranging from 1.81–2.10 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 43–68°. There are a spread of V–O bond distances ranging from 1.71–2.07 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 21–55°. There are a spread of V–O bond distances ranging from 1.98–2.15 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent VO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of V–O bond distances ranging from 1.74–2.13 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four LiO6 octahedra. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of V–O bond distances ranging from 1.75–2.16 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 42–70°. There are a spread of V–O bond distances ranging from 1.95–2.17 Å. There are four inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.43 Å. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.31–1.44 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. There are twenty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V+3.67+ atoms. In the second O2- site, O2- is bonded to two equivalent Li1+ and three V+3.67+ atoms to form distorted OLi2V3 square pyramids that share edges with two equivalent OLi2V3 square pyramids and edges with two equivalent OLiV2B trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three V+3.67+ and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one V+3.67+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the ninth O2- site, O2- is bonded to four Li1+ and one V+3.67+ atom to form distorted OLi4V square pyramids that share corners with two equivalent OLi4V square pyramids, a cornercorner with one OLi3V trigonal pyramid, and edges with three OLi4V square pyramids. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three V+3.67+ atoms. In the eleventh O2- site, O2- is bonded to three Li1+ and one V+3.67+ atom to form distorted OLi3V trigonal pyramids that share a cornercorner with one OLi4V square pyramid and corners with two equivalent OLi3V trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Li1+ and one V+3.67+ atom to form a mixture of distorted edge and corner-sharing OLi4V square pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two equivalent V+3.67+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded to one Li1+, two equivalent V+3.67+, and one B3+ atom to form distorted OLiV2B trigonal pyramids that share corners with two equivalent OLiV2B trigonal pyramids and edges with two equivalent OLi2V3 square pyramids. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one V+3.67+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two V+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba9Rh8O27 by Materials Project

Ba9Rh8O27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.33 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.66–3.35 Å. In the third Ba site, Ba is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.05 Å. In the fourth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.69–3.34 Å. In the fifth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.37 Å. In the sixth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share corners with six RhO6 octahedra, faces with two BaO12 cuboctahedra, and faces with five RhO6 octahedra. The corner-sharing octahedra tilt angles range from 6–31°. There are a spread of Ba–O bond distances ranging from 2.71–3.18 Å. In the seventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.22 Å. In the eighth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.72–3.38 Å. In the ninth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.43 Å. In the tenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.26 Å. In the eleventh Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.27 Å. In the twelfth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 8–17°. There are a spread of Ba–O bond distances ranging from 2.87–3.31 Å. In the thirteenth Ba site, Ba is bonded in a 11-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.80–3.09 Å. In the fourteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.71–3.33 Å. In the fifteenth Ba site, Ba is bonded to twelve O atoms to form distorted BaO12 cuboctahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, a faceface with one BaO12 cuboctahedra, and faces with six RhO6 octahedra. The corner-sharing octahedra tilt angles range from 12–13°. There are a spread of Ba–O bond distances ranging from 2.71–3.19 Å. In the sixteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.65–3.33 Å. In the seventeenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.36 Å. In the eighteenth Ba site, Ba is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Ba–O bond distances ranging from 2.75–3.39 Å. There are sixteen inequivalent Rh sites. In the first Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.89–2.10 Å. In the second Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Rh–O bond distances ranging from 2.00–2.06 Å. In the third Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.00–2.05 Å. In the fourth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.02–2.05 Å. In the fifth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 18–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the sixth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.92–2.08 Å. In the seventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the eighth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and faces with two RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 2.01–2.06 Å. In the ninth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–23°. There are a spread of Rh–O bond distances ranging from 1.99–2.05 Å. In the tenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with three RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 2.01–2.04 Å. In the eleventh Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with three BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–10°. There are a spread of Rh–O bond distances ranging from 1.93–2.07 Å. In the twelfth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.91–2.08 Å. In the thirteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with two RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Rh–O bond distances ranging from 1.92–2.09 Å. In the fourteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share corners with three RhO6 octahedra, faces with two BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 9–21°. There are a spread of Rh–O bond distances ranging from 2.00–2.04 Å. In the fifteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, a faceface with one BaO12 cuboctahedra, and a faceface with one RhO6 octahedra. There are a spread of Rh–O bond distances ranging from 1.90–2.11 Å. In the sixteenth Rh site, Rh is bonded to six O atoms to form RhO6 octahedra that share a cornercorner with one BaO12 cuboctahedra, corners with two RhO6 octahedra, and a faceface with one RhO6 octahedra. The corner-sharing octahedra tilt angles range from 15–19°. There are a spread of Rh–O bond distances ranging from 1.92–2.06 Å. There are fifty-four inequivalent O sites. In the first O site, O is bonded to four Ba and one Rh atom to form distorted OBa4Rh trigonal bipyramids that share corners with four OBa4Rh2 octahedra, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with two OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 3–62°. In the second O site, O is bonded in a 1-coordinate geometry to four Ba and one Rh atom. In the third O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the fifth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the sixth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with three OBa4Rh2 octahedra, faces with two OBa4Rh2 octahedra, and faces with two OBa4Rh trigonal bipyramids. The corner-sharing octahedra tilt angles range from 55–57°. In the eighth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the ninth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the tenth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the eleventh O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twelfth O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the thirteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the fifteenth O site, O is bonded in a 5-coordinate geometry to four Ba and one Rh atom. In the sixteenth O site, O is bonded in a 2-coordinate geometry to three Ba and two Rh atoms. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Ba and two Rh atoms. In the eighteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to three Ba and two Rh atoms. In the twentieth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-first O site, O is bonded to three Ba and two Rh atoms to form distorted corner-sharing OBa3Rh2 square pyramids. In the twenty-second O site, O is bonded in a 6-coordinate geometry to four Ba and two Rh atoms. In the twenty-third O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-fourth O site, O is bonded in a 2-coordinate geometry to four Ba and two Rh atoms. In the twenty-fifth O site, O is bonded in a 5-coordinate geometry to four Ba and two Rh atoms. In the twenty-sixth O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh trigonal bipyramid, and faces with three OBa4Rh2 octahedra. The corner-sharing octahedra tilt angles range from 1–60°. In the twenty-seventh O site, O is bonded to four Ba and two Rh atoms to form distorted OBa4Rh2 octahedra that share corners with two OBa4Rh2 octahedra, a cornercorner with one OBa4Rh trigonal bipyramid, an edgeedge with one OBa4Rh2 octahedra, an edgeedge with one OBa4Rh trigonal bipyramid, and faces wit

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Ti7Nb9O42 by Materials Project

Ba6Nb9Ti7O42 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.78–3.22 Å. In the second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.81–3.28 Å. In the third Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.77–3.25 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ba–O bond distances ranging from 2.79–3.23 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three TiO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 18–44°. There are a spread of Ti–O bond distances ranging from 1.83–2.11 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two equivalent TiO6 octahedra, corners with three NbO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 22–43°. There are a spread of Ti–O bond distances ranging from 1.89–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of Ti–O bond distances ranging from 1.88–2.07 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, an edgeedge with one TiO6 octahedra, and an edgeedge with one NbO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There are a spread of Ti–O bond distances ranging from 1.91–2.11 Å. There are five inequivalent Nb+4.89+ sites. In the first Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two equivalent TiO6 octahedra. The corner-sharing octahedra tilt angles range from 22–44°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the second Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra and corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–43°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the third Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with three TiO6 octahedra and corners with three NbO6 octahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of Nb–O bond distances ranging from 1.96–2.07 Å. In the fourth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two TiO6 octahedra, corners with three NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–45°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the fifth Nb+4.89+ site, Nb+4.89+ is bonded to six O2- atoms to form NbO6 octahedra that share a cornercorner with one TiO6 octahedra, corners with four NbO6 octahedra, and edges with two TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–44°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+ and three Ti4+ atoms. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Nb+4.89+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+ and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.89+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two equivalent Ti4+, and one Nb+4.89+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two equivalent Nb+4.89+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.89+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.89+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Ba2+ and two Nb+4.89+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.89+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.89+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb+4.89+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, one Ti4+, and two Nb+4.89+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two equivalent Ba2+, one Ti4+, and one Nb+4.89+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two Nb+4.89+ atoms. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb+4.89+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Ba2+, two Ti4+, and one Nb+4.89+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ba2+, one Ti4+, and one Nb+4.89+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiTi2(PO4)3 by Materials Project

LiTi2(PO4)3 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 in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the second Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.13 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.46 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.93–1.98 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.99 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.10 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.04 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.87–2.07 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.12 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–41°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–38°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 11–38°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–38°. There is three shorter (1.54 Å) and one 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–38°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–36°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There is two shorter (1.53 Å) and two longer (1.56 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 7–41°. There is one shorter (1.53 Å) and three longer (1.55 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 TiO6 octahedra. The corner-sharing octahedra tilt angles range from 14–43°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–41°. There is one shorter (1.53 Å) and three longer (1.55 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 four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–37°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Ti4+, and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V4(OF3)3 by Materials Project

V4(OF3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent V+3.75+ sites. In the first V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–26°. There is one shorter (1.98 Å) and one longer (1.99 Å) V–O bond length. There is one shorter (1.95 Å) and three longer (1.96 Å) V–F bond length. In the second V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. The V–O bond length is 1.70 Å. There are a spread of V–F bond distances ranging from 1.94–2.02 Å. In the third V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 21–32°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.97–2.04 Å. In the fourth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 21–31°. There is one shorter (1.93 Å) and one longer (1.97 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.01 Å. In the fifth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–32°. There is one shorter (1.70 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.96–2.05 Å. In the sixth V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. The V–O bond length is 1.68 Å. There are a spread of V–F bond distances ranging from 1.95–2.05 Å. In the seventh V+3.75+ site, V+3.75+ is bonded to one O2- and five F1- atoms to form corner-sharing VOF5 octahedra. The corner-sharing octahedra tilt angles range from 22–38°. The V–O bond length is 1.67 Å. There are a spread of V–F bond distances ranging from 1.97–2.05 Å. In the eighth V+3.75+ site, V+3.75+ is bonded to two O2- and four F1- atoms to form corner-sharing VO2F4 octahedra. The corner-sharing octahedra tilt angles range from 19–30°. There is one shorter (1.69 Å) and one longer (1.96 Å) V–O bond length. There are a spread of V–F bond distances ranging from 1.95–2.06 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two V+3.75+ atoms. There are eighteen inequivalent F1- sites. In the first F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the second F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the third F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the ninth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the tenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eleventh F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the twelfth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the thirteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fourteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the fifteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the sixteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the seventeenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms. In the eighteenth F1- site, F1- is bonded in a bent 150 degrees geometry to two V+3.75+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TlP4(W5O17)4 by Materials Project

TlP4(W5O17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent W sites. In the first W site, W is bonded to six O atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 3–21°. There are a spread of W–O bond distances ranging from 1.84–2.05 Å. In the second W site, W is bonded to six O atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 4–14°. There are a spread of W–O bond distances ranging from 1.87–2.03 Å. In the third W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the fourth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of W–O bond distances ranging from 1.90–1.99 Å. In the fifth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of W–O bond distances ranging from 1.82–2.11 Å. In the sixth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the seventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–18°. There are a spread of W–O bond distances ranging from 1.86–2.04 Å. In the eighth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.87–2.02 Å. In the ninth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 6–21°. There are a spread of W–O bond distances ranging from 1.85–2.10 Å. In the tenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with five WO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of W–O bond distances ranging from 1.86–2.05 Å. In the eleventh W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the twelfth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–14°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the thirteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.90–1.99 Å. In the fourteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of W–O bond distances ranging from 1.91–2.01 Å. In the fifteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–16°. There are a spread of W–O bond distances ranging from 1.89–2.03 Å. In the sixteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the seventeenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of W–O bond distances ranging from 1.86–2.09 Å. In the eighteenth W site, W is bonded to six O atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. There are a spread of W–O bond distances ranging from 1.88–2.01 Å. In the nineteenth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 2–17°. There are a spread of W–O bond distances ranging from 1.82–2.08 Å. In the twentieth W site, W is bonded to six O atoms to form WO6 octahedra that share corners with three WO6 octahedra and corners with three PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. Tl is bonded in a 2-coordinate geometry to two O atoms. There are one shorter (2.64 Å) and one longer (2.69 Å) Tl–O bond lengths. There are four inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–22°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 10–23°. All P–O bond lengths are 1.54 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–28°. 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 corners with four WO6 octahedra. The corner-sharing octahedra tilt angles range from 9–23°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are sixty-eight inequivalent O sites. In the first O site, O is bonded in a linear geometry to two W atoms. In the second O site, O is bonded in a linear geometry to two W atoms. In the third O site, O is bonded in a linear geometry to two W atoms. In the fourth O site, O is bonded in a linear geometry to two W atoms. In the fifth O site, O is bonded in a linear geometry to two W atoms. In the sixth O site, O is bonded in a linear geometry to two W atoms. In the seventh O site, O is bonded in a linear geometry to two W atoms. In the eighth O site, O is bonded in a linear geometry to two W atoms. In the ninth O site, O is bonded in a linear geometry to two W atoms. In the tenth O site, O is bonded in a linear geometry to two W atoms. In the eleventh O site, O is bonded in a linear geometry to two W atoms. In the twelfth O site, O is bonded in a linear geometry to two W atoms. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the fourteenth O site, O is bonded in a linear geometry to two W atoms. In the fifteenth O site, O is bonded in a linear geometry to two W atoms. In the sixteenth O site, O is bonded in a linear geometry to two W atoms. In the seventeenth O site, O is bonded in a linear geometry to two W atoms. In the eighteenth O site, O is bonded in a linear geometry to two W atoms. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the twentieth O site, O is bonded in a linear geometry to two W atoms. In the twenty-first O site, O is bonded in a linear geometry to two W atoms. In the twenty-second O site, O is bonded in a linear geometry to two W atoms. In the twenty-third O site, O is bonded in a linear geometry to one W and one P atom. In the twenty-fourth O site, O is bonded in a linear geometry to one W and one P atom. In the twenty-fifth O site, O is bonded in a distorted T-shaped geometry to one W, one Tl, and one P atom. In the twenty-sixth O site, O is bonded in a linear geometry to one W and one P atom. In the twenty-seventh O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the twenty-eighth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the twenty-ninth O site, O is bonded in a linear geometry to two W atoms. In the thirtieth O site, O is bonded in a linear geometry to two W atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the thirty-third O site, O is bonded in a linear geometry to two W atoms. In the thirty-fourth O site, O is bonded in a linear geometry to two W atoms. In the thirty-fifth O site, O is bonded in a linear geometry to two W atoms. In the thirty-sixth O site, O is bonded in a linear geometry to two W atoms. In the thirty-seventh O site, O is bonded in a linear geometry to one W and one P atom. In the thirty-eighth O site, O is bonded in a 2-coordinate geometry to one W and one P atom. In the thirty-ninth O site, O is bonded in a linear geometry to two W atoms. In the fortieth O site, O is bonded in a linear geometry to two W atoms. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one W and one P atom. In the forty-second O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the forty-third O site, O is bonded in a linear geometry to two W atoms. In the forty-fourth O site, O is bonded in a linear geometry to two W atoms. In the forty-fifth O site, O is bonded in a linear geometry to two W atoms. In the forty-sixth O site, O is bonded in a linear geometry to two W atoms. In the forty-seventh O site, O is bonded in a linear geometry to two W atoms. In the forty-eighth O site, O is bonded in a linear geometry to two W atoms. In the forty-ninth O site, O is bonded in a linear geometry to two W atoms. In the fiftieth O site, O is bonded in a linear geometry to two W atoms. In the fifty-first O site, O is bonded in a distorted linear geometry to one W and one P atom. In the fifty-second O site, O is bonded in a linear geometry to one W and one P atom. In the fifty-third O site, O is bonded in a 1-coordinate geometry to one W, one Tl, and one P atom. In the fifty-fourth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the fifty-fifth O site, O is bonded in a linear geometry to two W atoms. In the fifty-sixth O site, O is bonded in a linear geometry to two W atoms. In the fifty-seventh O site, O is bonded in a linear geometry to two W atoms. In the fifty-eighth O site, O is bonded in a linear geometry to two W atoms. In the fifty-ninth O site, O is bonded in a bent 150 degrees geometry to two W atoms. In the sixtieth O site, O is bonded in a linear geometry to two W atoms. In the sixty-first O site, O is bonded in a linear geometry to two W atoms. In the sixty-second O site, O is bonded in a linear geometry to two W atoms. In the sixty-third O site, O is bonded in a linear geometry to two W atoms. In the sixty-fourth O site, O is bonded in a linear geometry to two W atoms. In the sixty-fifth O site, O is bonded in a linear geometry to two W atoms. In the sixty-sixth O site, O is bonded in a linear geometry to two W atoms. In the sixty-seventh O site, O is bonded in a linear geometry to two W atoms. In the sixty-eighth O site, O is bonded in a linear geometry to two W atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La4Fe(CoO4)3 by Materials Project

La4Fe(CoO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.80 Å. In the second La3+ site, La3+ is bonded in a 3-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. There are three inequivalent Co3+ sites. In the first Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent CoO6 octahedra and corners with four equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There is four shorter (1.93 Å) and two longer (2.06 Å) Co–O bond length. In the second Co3+ site, Co3+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra and corners with four equivalent CoO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are four shorter (2.02 Å) and two longer (2.05 Å) Co–O bond lengths. In the third Co3+ site, Co3+ is bonded to six O2- atoms to form corner-sharing CoO6 octahedra. The corner-sharing octahedra tilt angles range from 21–22°. There are a spread of Co–O bond distances ranging from 1.92–1.95 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Co3+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Co3+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Co3+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Fe3+, and one Co3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr2CaTi3O9 by Materials Project

Sr2CaTi3O9 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.54–3.15 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with two SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.52–3.00 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with eight SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.09 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.55–3.09 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with six SrO12 cuboctahedra, faces with two equivalent SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.56–3.02 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.60–3.09 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with three SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, and faces with eight TiO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. In the eighth Sr2+ site, Sr2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Sr–O bond distances ranging from 2.58–3.12 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 11-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.48–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.97 Å. In the third Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.46–3.08 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–3.06 Å. There are twelve inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–19°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Ti–O bond distances ranging from 1.91–2.05 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with five SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 11–19°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the ninth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with three SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Ti–O bond distances ranging from 1.91–2.04 Å. In the tenth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–18°. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the eleventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. In the twelfth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six TiO6 octahedra and faces with two SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Ti–O bond distances ranging from 1.90–2.06 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-second O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two Ca2+, and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sr2+, two equivalent Ca2+, and two Ti4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Sr2+, three Ca2+, and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, one Ca2+, and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Sr2+, two Ca2+, and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ti4+ atoms. In the thirty-first O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+ and two Ti4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on TiFe2Bi2PbO9 by Materials Project

TiFe2PbBi2O9 crystallizes in the trigonal P3 space group. The structure is three-dimensional. there are two inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–21°. There are three shorter (1.88 Å) and three longer (2.16 Å) Ti–O bond lengths. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 octahedra that share corners with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–21°. There are three shorter (1.88 Å) and three longer (2.19 Å) Ti–O bond lengths. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form corner-sharing FeO6 octahedra. The corner-sharing octahedral tilt angles are 25°. There are three shorter (1.98 Å) and three longer (2.16 Å) Fe–O bond lengths. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six TiO6 octahedra. The corner-sharing octahedra tilt angles range from 19–20°. There are three shorter (1.99 Å) and three longer (2.13 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are three shorter (2.01 Å) and three longer (2.12 Å) Fe–O bond lengths. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with three equivalent TiO6 octahedra and corners with three equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are three shorter (1.97 Å) and three longer (2.17 Å) Fe–O bond lengths. There are two inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.56 Å) and three longer (2.63 Å) Pb–O bond lengths. In the second Pb2+ site, Pb2+ is bonded in a 12-coordinate geometry to six O2- atoms. There are three shorter (2.59 Å) and three longer (2.63 Å) Pb–O bond lengths. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.30 Å) and three longer (2.56 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.27 Å) and three longer (2.60 Å) Bi–O bond lengths. In the third Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.28 Å) and three longer (2.57 Å) Bi–O bond lengths. In the fourth Bi3+ site, Bi3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are three shorter (2.25 Å) and three longer (2.64 Å) Bi–O bond lengths. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Bi3+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom. In the fifth O2- site, O2- is bonded in a distorted see-saw-like geometry to two Fe3+ and two Bi3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ti4+, one Fe3+, one Pb2+, and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba4Bi(PbO4)3 by Materials Project

Ba4Bi(PbO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are two inequivalent Ba sites. In the first Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.34 Å. In the second Ba site, Ba is bonded in a 12-coordinate geometry to eleven O atoms. There are a spread of Ba–O bond distances ranging from 2.74–3.35 Å. There are three inequivalent Pb sites. In the first Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent PbO6 octahedra and corners with four equivalent BiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. All Pb–O bond lengths are 2.23 Å. In the second Pb site, Pb is bonded to six O atoms to form PbO6 octahedra that share corners with two equivalent BiO6 octahedra and corners with four equivalent PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are four shorter (2.21 Å) and two longer (2.22 Å) Pb–O bond lengths. In the third Pb site, Pb is bonded to six O atoms to form corner-sharing PbO6 octahedra. The corner-sharing octahedra tilt angles range from 17–21°. There are two shorter (2.20 Å) and four longer (2.22 Å) Pb–O bond lengths. Bi is bonded to six O atoms to form BiO6 octahedra that share corners with six PbO6 octahedra. The corner-sharing octahedra tilt angles range from 16–21°. There are four shorter (2.19 Å) and two longer (2.21 Å) Bi–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to three Ba and two Pb atoms. In the second O site, O is bonded in a 5-coordinate geometry to three Ba, one Pb, and one Bi atom. In the third O site, O is bonded in a 6-coordinate geometry to four Ba, one Pb, and one Bi atom. In the fourth O site, O is bonded in a 6-coordinate geometry to four Ba and two Pb atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnCo2O7 by Materials Project

Li4MnCo2O7 is Caswellsilverite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Li–O bond distances ranging from 2.02–2.52 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–15°. There are a spread of Li–O bond distances ranging from 2.01–2.42 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent CoO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–13°. There are a spread of Li–O bond distances ranging from 1.96–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Li–O bond distances ranging from 2.02–2.36 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with two equivalent MnO6 octahedra, corners with three CoO6 octahedra, an edgeedge with one CoO6 octahedra, edges with three MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. There are a spread of Li–O bond distances ranging from 1.93–2.23 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two CoO6 octahedra, edges with two equivalent MnO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.03–2.36 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, edges with three MnO6 octahedra, edges with three CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Li–O bond distances ranging from 2.09–2.17 Å. There are two inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with four CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–13°. There are a spread of Mn–O bond distances ranging from 1.94–1.98 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–15°. There are a spread of Mn–O bond distances ranging from 1.88–2.01 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent CoO6 octahedra, edges with four MnO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 8–11°. There are a spread of Co–O bond distances ranging from 1.94–1.96 Å. In the second Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.79–2.41 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent MnO6 octahedra, edges with two equivalent CoO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Co–O bond distances ranging from 1.92–2.30 Å. In the fourth Co4+ site, Co4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Co–O bond distances ranging from 1.78–2.43 Å. There are fourteen inequivalent O2- sites. In the first O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. In the second O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the third O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form OLi3MnCo2 octahedra that share corners with six OLi3MnCo2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 1–8°. In the fourth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of distorted edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. In the sixth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 2–17°. In the seventh O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 0–11°. In the eighth O2- site, O2- is bonded to five Li1+ and one Co4+ atom to form OLi5Co octahedra that share corners with six OLi3Co3 octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–11°. In the ninth O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form distorted OLi3MnCo2 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi4Co2 octahedra. The corner-sharing octahedra tilt angles range from 1–14°. In the tenth O2- site, O2- is bonded to four Li1+ and two equivalent Co4+ atoms to form OLi4Co2 octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 1–19°. In the eleventh O2- site, O2- is bonded to three Li1+, one Mn2+, and two equivalent Co4+ atoms to form a mixture of distorted edge and corner-sharing OLi3MnCo2 octahedra. The corner-sharing octahedra tilt angles range from 1–21°. In the twelfth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form distorted OLi3Mn2Co octahedra that share corners with six OLi4Co2 octahedra and edges with twelve OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 2–7°. In the thirteenth O2- site, O2- is bonded to three Li1+, two equivalent Mn2+, and one Co4+ atom to form a mixture of distorted edge and corner-sharing OLi3Mn2Co octahedra. The corner-sharing octahedra tilt angles range from 0–18°. In the fourteenth O2- site, O2- is bonded to three Li1+ and three Co4+ atoms to form distorted OLi3Co3 octahedra that share corners with six OLi3Mn2Co octahedra and edges with twelve OLi3Co3 octahedra. The corner-sharing octahedra tilt angles range from 0–13°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr6La14Mn17(CuO20)3 by Materials Project

Sr6La14Mn17(CuO20)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Sr sites. In the first Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, a faceface with one CuO6 octahedra, and faces with seven MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.53–3.09 Å. In the second Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.08 Å. In the third Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fourth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the fifth Sr site, Sr is bonded to twelve O atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra and faces with eight MnO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.54–3.05 Å. In the sixth Sr site, Sr is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Sr–O bond distances ranging from 2.52–3.17 Å. There are fourteen inequivalent La sites. In the first La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the second La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the third La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.80 Å. In the fourth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.46–2.79 Å. In the fifth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.44–2.85 Å. In the sixth La site, La is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.46–3.18 Å. In the seventh La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the eighth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.43–2.84 Å. In the ninth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.83 Å. In the tenth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.41–2.85 Å. In the eleventh La site, La is bonded in a 12-coordinate geometry to ten O atoms. There are a spread of La–O bond distances ranging from 2.39–2.94 Å. In the twelfth La site, La is bonded in a 3-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.83 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to nine O atoms. There are a spread of La–O bond distances ranging from 2.40–2.81 Å. In the fourteenth La site, La is bonded in a 3-coordinate geometry to twelve O atoms. There are a spread of La–O bond distances ranging from 2.42–3.20 Å. There are seventeen inequivalent Mn sites. In the first Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra, corners with three equivalent CuO6 octahedra, and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–20°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the second Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the third Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the fourth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–20°. There are a spread of Mn–O bond distances ranging from 1.96–2.01 Å. In the fifth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the sixth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the seventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eighth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.00 Å. In the ninth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–21°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the tenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with four SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 14–19°. There are a spread of Mn–O bond distances ranging from 1.97–1.99 Å. In the eleventh Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the twelfth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with six MnO6 octahedra and faces with three equivalent SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 13–19°. There are a spread of Mn–O bond distances ranging from 1.98–2.01 Å. In the thirteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the fourteenth Mn site, Mn is bonded to six O atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 15–21°. There are a spread of Mn–O bond distances ranging from 1.95–2.02 Å. In the fifteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 19–23°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the sixteenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the seventeenth Mn site, Mn is bonded to six O atoms to form MnO6 octahedra that share corners with three equivalent MnO6 octahedra and corners with three equivalent CuO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Cu–O bond distances ranging from 2.05–2.07 Å. In the second Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Cu–O bond distances ranging from 2.05–2.07 Å. In the third Cu site, Cu is bonded to six O atoms to form CuO6 octahedra that share corners with six MnO6 octahedra and a faceface with one SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cu–O bond distances ranging from 2.03–2.08 Å. There are sixty inequivalent O sites. In the first O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the second O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the third O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the fourth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the fifth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the sixth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the seventh O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the eighth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the ninth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the tenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the eleventh O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the twelfth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the thirteenth O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the fourteenth O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the fifteenth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the sixteenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the seventeenth O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, one La, and two Mn atoms. In the eighteenth O site, O is bonded in a 2-coordinate geometry to two equivalent Sr, two La, and two Mn atoms. In the nineteenth O site, O is bonded in a 5-coordinate geometry to two Sr, one La, and two Mn atoms. In the twentieth O site, O is bonded in a 6-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two Sr, two equivalent La, and two Mn atoms. In the twenty-second O site, O is bonded in a 5-coordinate geometry to two equivalent Sr, o

36 MATERIALS SCIENCE↗
DOE OSTI2022

Discovery of a Damped Lyα Absorber Originating in a Spectacular Interacting Dwarf Galaxy Pair at z = 0.026

We present the discovery of neutral gas detected in both damped Lyα absorption (DLA) and H I 21 cm emission outside of the stellar body of a galaxy, the first such detection in the literature. A joint analysis between the Cosmic Ultraviolet Baryon Survey and the MeerKAT Absorption Line Survey reveals an H I bridge connecting two interacting dwarf galaxies (log (M star /M ⊙ ) = 8.5 ± 0.2) that host a z = 0.026 DLA with log[N(H I )/cm –2 ] = 20.60 ± 0.05 toward the QSO J2339–5523 (z QSO = 1.35). At impact parameters of d = 6 and 33 kpc, the dwarf galaxies have no companions more luminous than ≈0.05L * within at least Δv = ±300 km s –1 and d ≈ 350 kpc. The H I 21 cm emission is spatially coincident with the DLA at the 2σ–3σ level per spectral channel over several adjacent beams. However, H I 21 cm absorption is not detected against the radio-bright QSO; if the background UV and radio sources are spatially aligned, the gas is either warm or clumpy (with a spin temperature to covering factor ratio T s /f c > 1880 K). Observations with VLT-MUSE demonstrate that the α-element abundance of the ionized interstellar medium (ISM) is consistent with the DLA (≈10% solar), suggesting that the neutral gas envelope is perturbed ISM gas. This study showcases the impact of dwarf–dwarf interactions on the physical and chemical state of neutral gas outside of star-forming regions. In the SKA era, joint UV and H I 21 cm analyses will be critical for connecting the cosmic neutral gas content to galaxy environments.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

ITER Toroidal Interferometer and Polarimeter (TIP) beam refraction in 3D density profiles

Calculations of the expected refraction of the five ITER Toroidal Interferometer and Polarimeter (TIP) chords are presented for a range of conditions including high-density axisymmetric, ELMing H-mode cases and shattered pellet disruption mitigation cases. The calculations are carried out with a newly developed ray tracing code capable of following TIP’s 10.59 μm laser beams through arbitrary 3D electron density profiles. Using JOREK simulations of ELM density perturbations in a 15MA ITER baseline plasma, it is shown that refraction from ELMs is expected to be negligible. It is found, however, that TIP interferometers will be able to clearly resolve the line-integrated density perturbation from ELMs and contribute to the ITER measurement requirement “14. H-mode, ELMs and L-H mode transition indicator”. Calculations of the expected refraction in a NIMROD simulated shattered pellet disruption mitigation scenario with peak local electron densities of n e = 3.7 x 10 21 m -3 (max line-averaged densities of n avg = 1.3 x 10 21 m -3 ) also show tolerable refraction and it is likely that most, if not all chords, would avoid signal loss. In conclusion, for both axisymmetric and structured plasmas with line-averaged densities in the mid to upper 10 21 m -3 range, values likely present only during disruption mitigation, refraction becomes significant and could limit the ability of TIP to make reliable density measurements.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2021

Hydrogen-assisted fracture resistance of pipeline welds in gaseous hydrogen

Fracture resistance of pipeline welds from a range of strength grades and welding techniques was measured in air and 21 MPa hydrogen gas, including electric resistance weld of X52, friction stir weld of X100 and gas metal arc welds (GMAW) of X52, X65 and X100. Welds exhibited a decrease in fracture resistance in hydrogen compared to complementary tests in air. A general trend was observed that fracture resistance in 21 MPa hydrogen gas decreased with increasing yield strength. To accommodate material constraints, two different fracture coupon geometries were used in this study, which were shown to yield similar fracture resistance values in air and 21 MPa hydrogen gas; values using different coupons resulted in less than 15% difference. In addition, fracture coupons were removed from controlled locations in select welds to examine the potential influence of orientation and residual stress. The two orientations examined in the X100 GMAW exhibited negligible differences in fracture resistance in air and, similarly, negligible differences in hydrogen. Residual stress exhibited a modest influence on fracture resistance; however, a consistent trend was not observed between tests in air and hydrogen, suggesting further studies are necessary to better understand the influence of residual stress. A comparison of welds and base metals tested in hydrogen gas showed similar susceptibility to hydrogen-assisted fracture. The overall dominant factor in determining the susceptibility to fracture resistance in hydrogen is the yield strength.

08 HYDROGEN↗
DOE OSTI2020

Why matter effects matter for JUNO

In this paper we focus on the Earth matter effects for the solar parameter determination by a medium baseline reactor experiment such as JUNO. We derive perturbative expansions for the mixing angles θ 12 and θ 13 as well as the Δm$^{2}_{21}$ and Δm$^{2}_{31}$ in terms of the matter potential relevant for JUNO. These expansions, up to second order in the matter potential, while simple, allow one to calculate the electron antineutrino survival probability to a precision much better than needed for the JUNO experiment. We use these perturbative expansions to semi-analytically explain and confirm the shift caused by the matter effects on the solar neutrino mixing parameters θ 12 and Δm$^{2}_{21}$ which were previously obtained by a purely numerical χ 2 analysis. Since these shifts do not satisfy the naive expectations and are significant given the precision that can be achieved by the JUNO experiment, a totally independent cross check using a completely different method is of particular importance. We find that these matter effect shifts do not depend on any of the details of the detector characteristics apart from the baseline and earth mass density between reactor(s) and detector, but do depend on the normalized product of reactor neutrino spectrum times the inverse-beta decay cross-section. The results of this manuscript suggests an alternative analysis method for measuring sin 2 θ 12 and Δm$^{2}_{21}$ in JUNO which would be a useful cross check of the standard analysis and for the understanding of the Wolfenstein matter effect. The explanation of these shifts together with a quantitative understanding, using a semi-analytical method, is the principal purpose of this paper.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗