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Materials Data on Li66Be24H35 by Materials Project

Li66Be24H35 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixty-six inequivalent Li sites. In the first Li site, Li is bonded in a distorted single-bond geometry to one Be and one H atom. The Li–Be bond length is 2.37 Å. The Li–H bond length is 1.77 Å. In the second Li site, Li is bonded in a distorted single-bond geometry to three Be and one H atom. There are a spread of Li–Be bond distances ranging from 2.41–2.73 Å. The Li–H bond length is 1.74 Å. In the third Li site, Li is bonded in a water-like geometry to two H atoms. There is one shorter (1.89 Å) and one longer (1.91 Å) Li–H bond length. In the fourth Li site, Li is bonded in a 2-coordinate geometry to two Be atoms. There are one shorter (2.64 Å) and one longer (2.83 Å) Li–Be bond lengths. In the fifth Li site, Li is bonded in a 2-coordinate geometry to one Be and two H atoms. The Li–Be bond length is 2.62 Å. There is one shorter (1.86 Å) and one longer (2.08 Å) Li–H bond length. In the sixth Li site, Li is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.76 Å) and one longer (1.83 Å) Li–H bond length. In the seventh Li site, Li is bonded in a single-bond geometry to one H atom. The Li–H bond length is 1.81 Å. In the eighth Li site, Li is bonded in a 1-coordinate geometry to two H atoms. There are one shorter (2.01 Å) and one longer (2.23 Å) Li–H bond lengths. In the ninth Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–2.05 Å. In the tenth Li site, Li is bonded in a 5-coordinate geometry to five H atoms. There are a spread of Li–H bond distances ranging from 1.92–2.06 Å. In the eleventh Li site, Li is bonded in a distorted water-like geometry to two H atoms. There is one shorter (1.95 Å) and one longer (1.97 Å) Li–H bond length. In the twelfth Li site, Li is bonded in a water-like geometry to two H atoms. There is one shorter (1.87 Å) and one longer (1.93 Å) Li–H bond length. In the thirteenth Li site, Li is bonded in a 2-coordinate geometry to two H atoms. There is one shorter (1.92 Å) and one longer (2.04 Å) Li–H bond length. In the fourteenth Li site, Li is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.81 Å) and one longer (1.88 Å) Li–H bond length. In the fifteenth Li site, Li is bonded in a distorted bent 120 degrees geometry to two H atoms. There is one shorter (1.73 Å) and one longer (1.86 Å) Li–H bond length. In the sixteenth Li site, Li is bonded in a T-shaped geometry to three H atoms. There are a spread of Li–H bond distances ranging from 2.04–2.12 Å. In the seventeenth Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–2.12 Å. In the eighteenth Li site, Li is bonded in a 1-coordinate geometry to two H atoms. There are one shorter (1.96 Å) and one longer (2.25 Å) Li–H bond lengths. In the nineteenth Li site, Li is bonded in a distorted L-shaped geometry to two H atoms. There are one shorter (2.07 Å) and one longer (2.10 Å) Li–H bond lengths. In the twentieth Li site, Li is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.79–2.02 Å. In the twenty-first Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.87–1.98 Å. In the twenty-second Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 2.19 Å. In the twenty-third Li site, Li is bonded in a 4-coordinate geometry to four H atoms. There are a spread of Li–H bond distances ranging from 1.87–2.20 Å. In the twenty-fourth Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–2.08 Å. In the twenty-fifth Li site, Li is bonded in a 2-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.99–2.18 Å. In the twenty-sixth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 2.09 Å. In the twenty-seventh Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.88–2.09 Å. In the twenty-eighth Li site, Li is bonded in a distorted L-shaped geometry to two H atoms. Both Li–H bond lengths are 1.89 Å. In the twenty-ninth Li site, Li is bonded in a 3-coordinate geometry to one Be and three H atoms. The Li–Be bond length is 2.94 Å. There are a spread of Li–H bond distances ranging from 1.83–2.06 Å. In the thirtieth Li site, Li is bonded in a 3-coordinate geometry to one Be and three H atoms. The Li–Be bond length is 2.65 Å. There are a spread of Li–H bond distances ranging from 1.72–1.83 Å. In the thirty-first Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.98 Å. In the thirty-second Li site, Li is bonded in a 2-coordinate geometry to one Be and two H atoms. The Li–Be bond length is 2.45 Å. There is one shorter (1.88 Å) and one longer (1.90 Å) Li–H bond length. In the thirty-third Li site, Li is bonded in a distorted water-like geometry to one Be and two H atoms. The Li–Be bond length is 2.48 Å. There are one shorter (1.98 Å) and one longer (2.02 Å) Li–H bond lengths. In the thirty-fourth Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.85–1.87 Å. In the thirty-fifth Li site, Li is bonded in a single-bond geometry to one H atom. The Li–H bond length is 2.17 Å. In the thirty-sixth Li site, Li is bonded in a 2-coordinate geometry to two H atoms. There is one shorter (1.90 Å) and one longer (1.99 Å) Li–H bond length. In the thirty-seventh Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.90–2.26 Å. In the thirty-eighth Li site, Li is bonded in a single-bond geometry to one H atom. The Li–H bond length is 1.72 Å. In the thirty-ninth Li site, Li is bonded in a 3-coordinate geometry to four H atoms. There are a spread of Li–H bond distances ranging from 1.84–2.27 Å. In the fortieth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.82 Å. In the forty-first Li site, Li is bonded in a distorted T-shaped geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.93–2.20 Å. In the forty-second Li site, Li is bonded in a distorted single-bond geometry to two Be and one H atom. There are one shorter (2.44 Å) and one longer (2.48 Å) Li–Be bond lengths. The Li–H bond length is 1.97 Å. In the forty-third Li site, Li is bonded in a single-bond geometry to one Be and one H atom. The Li–Be bond length is 2.66 Å. The Li–H bond length is 1.80 Å. In the forty-fourth Li site, Li is bonded in a single-bond geometry to one Be atom. The Li–Be bond length is 2.38 Å. In the forty-fifth Li site, Li is bonded in a 1-coordinate geometry to two H atoms. There are one shorter (1.82 Å) and one longer (2.24 Å) Li–H bond lengths. In the forty-sixth Li site, Li is bonded in a distorted trigonal planar geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.86–1.94 Å. In the forty-seventh Li site, Li is bonded in a 3-coordinate geometry to three Be atoms. There are a spread of Li–Be bond distances ranging from 2.54–2.71 Å. In the forty-eighth Li site, Li is bonded in a 2-coordinate geometry to two Be atoms. There are one shorter (2.46 Å) and one longer (2.55 Å) Li–Be bond lengths. In the forty-ninth Li site, Li is bonded in a distorted bent 150 degrees geometry to two H atoms. There are one shorter (2.02 Å) and one longer (2.04 Å) Li–H bond lengths. In the fiftieth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 2.00 Å. In the fifty-first Li site, Li is bonded in a 2-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.89–2.24 Å. In the fifty-second Li site, Li is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Li–H bond distances ranging from 1.96–2.15 Å. In the fifty-third Li site, Li is bonded in a 2-coordinate geometry to two Be atoms. There are one shorter (2.39 Å) and one longer (2.66 Å) Li–Be bond lengths. In the fifty-fourth Li site, Li is bonded in a bent 150 degrees geometry to two H atoms. There is one shorter (1.77 Å) and one longer (1.90 Å) Li–H bond length. In the fifty-fifth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.88 Å. In the fifty-sixth Li site, Li is bonded in an L-shaped geometry to one Be and two H atoms. The Li–Be bond length is 2.80 Å. There is one shorter (1.87 Å) and one longer (1.91 Å) Li–H bond length. In the fifty-seventh Li site, Li is bonded in a bent 150 degrees geometry to two H atoms. There is one shorter (1.80 Å) and one longer (1.81 Å) Li–H bond length. In the fifty-eighth Li site, Li is bonded in a distorted single-bond geometry to one H atom. The Li–H bond length is 1.90 Å. In the fifty-ninth Li site, Li is bonded in a single-bond geometry to one H atom. The Li–H bond length is 1.79 Å. In the sixtieth Li site, Li is bonded in a distorted single-bond geometry to two Be and one H atom. There are one shorter (2.40 Å) and one longer (2.62 Å) Li–Be bond lengths. The Li–H bond length is 1.84 Å. In the sixty-first Li site, Li is bonded in a 1-coordinate geometry to two Be and one H atom. There are one shorter (2.45 Å) and one longer (2.46 Å) Li–Be bond lengths. The Li–H bond length is 2.21 Å. In the sixty-second Li site, Li is bonded in a 1-coordinate geometry to one Be atom. The Li–Be bond length is 2.65 Å. In the sixty-third Li site, Li is bonded in a distorted water-like geometry to two H atoms. There are one shorter (1.93 Å) and one longer (2.08 Å) Li–H bond lengths. In the sixty-fourth Li site, Li is bonded in a distorted single-bond geometry to three Be and one H atom. There are a spread of Li–Be bond distances ranging from 2.51–2.78 Å. The Li–H bond length is 1.87 Å. In the sixty-fifth Li site, Li is bonded in a 6-coordinate geometry to two Be atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Li–Be bond lengths. In the sixty-sixth Li site, Li is bonded in a water-like geometry to two H atoms. There is one shorter (1.79 Å) and one longer (1.84 Å) Li–H bond length. There are twenty-four inequivalent Be sites. In the first Be site, Be is bonded in a trigonal planar geometry to three H atoms. There are a spread of Be–H bond distances ranging from 1.44–1.46 Å. In the second Be site, Be is bonded in a distorted single-bond geometry to one Li and one H atom. The Be–H bond length is 1.50 Å. In the third Be site, Be is bonded in a distorted bent 120 degrees geometry to one Li and two H atoms. There is one shorter (1.50 Å) and one longer (1.57 Å) Be–H bond length. In the fourth Be site, Be is bonded in a distorted trigonal non-coplanar geometry to three H atoms. There are a spread of Be–H bond distances ranging from 1.44–1.52 Å. In the fifth Be site, Be is bonded in a single-bond geometry to one Li and one H atom. The Be–H bond length is 1.44 Å. In the sixth Be site, Be is bonded in a 9-coordinate geometry to seven Li and two Be atoms. There are one shorter (2.13 Å) and one longer (2.16 Å) Be–Be bond lengths. In the seventh Be site, Be is bonded in a distorted single-bond geometry to two Li and one H atom. The Be–H bond length is 1.49 Å. In the eighth Be site, Be is bonded in a 1-coordinate geometry to seven Li and two Be atoms. There are one shorter (2.22 Å) and one longer (2.49 Å) Be–Be bond lengths. In the ninth Be site, Be is bonded in a single-bond geometry to one Li and one H atom. The Be–H bond length is 1.48 Å. In the tenth Be site, Be is bonded in a 3-coordinate geometry to three H atoms. There are a spread of Be–H

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on SiO2 by Materials Project

SiO2 is Low Tridymite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. All Si–O bond lengths are 1.63 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the thirteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fourteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the fifteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the sixteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the seventeenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the eighteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is one shorter (1.62 Å) and three longer (1.63 Å) Si–O bond length. In the nineteenth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twentieth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is three shorter (1.62 Å) and one longer (1.63 Å) Si–O bond length. In the twenty-first Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-second Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-third Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. In the twenty-fourth Si4+ site, Si4+ is bonded to four O2- atoms to form corner-sharing SiO4 tetrahedra. There is two shorter (1.62 Å) and two longer (1.63 Å) Si–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Ca18Fe(PO4)14 by Materials Project

Na3Ca18Fe(PO4)14 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na sites. In the first Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.47 Å. In the second Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.78 Å. In the third Na site, Na is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.37–2.46 Å. There are eighteen inequivalent Ca sites. In the first Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.77 Å. In the second Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.86 Å. In the third Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.32–2.77 Å. In the fourth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.71 Å. In the fifth Ca site, Ca is bonded in a 9-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.71 Å. In the sixth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.55 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.54 Å. In the eighth Ca site, Ca is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.55 Å. In the ninth Ca site, Ca is bonded to six O atoms to form CaO6 octahedra that share corners with six PO4 tetrahedra. There are three shorter (2.27 Å) and three longer (2.30 Å) Ca–O bond lengths. In the tenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.83 Å. In the eleventh Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.84 Å. In the twelfth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.38–2.88 Å. In the thirteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.67 Å. In the fourteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.35–2.70 Å. In the fifteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.70 Å. In the sixteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.65 Å. In the seventeenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.66 Å. In the eighteenth Ca site, Ca is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.67 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.03–2.08 Å. There are fourteen inequivalent P sites. In the first P site, P is bonded in a tetrahedral geometry to four O atoms. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 57°. There is three shorter (1.55 Å) and one longer (1.56 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one CaO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.60 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 38°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the thirteenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.54–1.61 Å. In the fourteenth P site, P is bonded in a tetrahedral geometry to four O atoms. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. There are fifty-six inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the second O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the third O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the fourth O site, O is bonded to one Na, two Ca, and one P atom to form distorted ONaCa2P tetrahedra that share a cornercorner with one OCa3P tetrahedra and a cornercorner with one ONaCa2P trigonal pyramid. In the fifth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the fifteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the seventeenth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the eighteenth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-second O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the twenty-sixth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the twenty-ninth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirtieth O site, O is bonded in a 1-coordinate geometry to two Ca and one P atom. In the thirty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-fourth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-fifth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-sixth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the thirty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the thirty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fortieth O site, O is bonded in a 4-coordinate geometry to three Ca and one P atom. In the forty-first O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ca and one P atom. In the forty-fourth O site, O is bonded to three Ca and one P atom to form distorted corner-sharing OCa3P tetrahedra. In the forty-fifth O site, O is bonded in a 1-coordinate geometry to three Ca and one P atom. In the forty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the forty-seventh O site, O is bonded to one Na, two Ca, and one P atom to form distorted corner-sharing ONaCa2P trigonal pyramids. In the forty-eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one P atom. In the forty-ninth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fiftieth O site, O is bonded in a 4-coordinate geometry to two Ca, one Fe, and one P atom. In the fifty-first O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one P atom. In the fifty-second O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mg12Fe(PO4)12 by Materials Project

Li9Mg12Fe(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li sites. In the first Li site, Li is bonded in a distorted trigonal planar geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.94–2.06 Å. In the second Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.99–2.33 Å. In the third Li site, Li is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Li–O bond distances ranging from 1.83–2.15 Å. In the fourth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.57 Å. In the fifth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.11 Å. In the sixth Li site, Li is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the seventh Li site, Li is bonded in a 2-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.57 Å. In the eighth Li site, Li is bonded to five O atoms to form LiO5 trigonal bipyramids that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one MgO5 square pyramid. There are a spread of Li–O bond distances ranging from 1.90–2.21 Å. In the ninth Li site, Li is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.40 Å. There are twelve inequivalent Mg sites. In the first Mg site, Mg is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.57 Å. In the second Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 1.89–2.25 Å. In the third Mg site, Mg is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Mg–O bond distances ranging from 2.01–2.14 Å. In the fourth Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 1.93–2.15 Å. In the fifth Mg site, Mg is bonded to four O atoms to form distorted MgO4 trigonal pyramids that share corners with two PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.01 Å. In the sixth Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share a cornercorner with one PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.95–2.00 Å. In the seventh Mg site, Mg is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Mg–O bond distances ranging from 1.85–2.03 Å. In the eighth Mg site, Mg is bonded in a 5-coordinate geometry to one P and four O atoms. The Mg–P bond length is 2.71 Å. There are a spread of Mg–O bond distances ranging from 1.96–2.25 Å. In the ninth Mg site, Mg is bonded to four O atoms to form MgO4 tetrahedra that share corners with two PO4 tetrahedra and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 1.89–2.04 Å. In the tenth Mg site, Mg is bonded to four O atoms to form distorted MgO4 tetrahedra that share a cornercorner with one MgO5 square pyramid and corners with two PO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.96–2.12 Å. In the eleventh Mg site, Mg is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Mg–O bond distances ranging from 2.00–2.20 Å. In the twelfth Mg site, Mg is bonded to five O atoms to form distorted MgO5 square pyramids that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Mg–O bond distances ranging from 2.02–2.09 Å. Fe is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Fe–O bond distances ranging from 2.02–2.43 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.55–1.74 Å. In the second P site, P is bonded in a 3-coordinate geometry to one Mg and three O atoms. There are a spread of P–O bond distances ranging from 1.54–1.74 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO5 square pyramid, a cornercorner with one MgO4 tetrahedra, and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the fourth P site, P is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.58–1.64 Å. In the fifth P site, P is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.58–1.72 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one MgO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and a cornercorner with one MgO4 trigonal pyramid. There is one shorter (1.53 Å) and three longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the ninth P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.58 Å) and two longer (1.71 Å) P–O bond length. In the tenth P site, P is bonded in a trigonal planar geometry to three O atoms. There are a spread of P–O bond distances ranging from 1.48–1.51 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with two MgO4 tetrahedra, and a cornercorner with one MgO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the twelfth P site, P is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.55 Å) and two longer (1.58 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a distorted T-shaped geometry to one Li and two Mg atoms. In the second O site, O is bonded in a trigonal planar geometry to one Li, one Mg, and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Mg, and one P atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Mg and one P atom. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to two Li, one Mg, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mg, and one P atom. In the seventh O site, O is bonded in a trigonal planar geometry to one Li and two Mg atoms. In the eighth O site, O is bonded in a 3-coordinate geometry to one Li, one P, and one O atom. The O–O bond length is 1.49 Å. In the ninth O site, O is bonded in a distorted single-bond geometry to one P atom. In the tenth O site, O is bonded to one Li and three Mg atoms to form corner-sharing OLiMg3 tetrahedra. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mg, and one P atom. In the twelfth O site, O is bonded in a distorted T-shaped geometry to one Li, one Mg, and one P atom. In the thirteenth O site, O is bonded in a trigonal planar geometry to one Li, one Mg, and one P atom. In the fourteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Mg, and one P atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to one Li, two Mg, and one O atom. The O–O bond length is 1.55 Å. In the sixteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Mg, and one P atom. In the seventeenth O site, O is bonded in a 2-coordinate geometry to one Mg, one P, and one O atom. In the eighteenth O site, O is bonded in a distorted T-shaped geometry to one Li, one Mg, and one P atom. In the nineteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Mg, and one P atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to one Li and one P atom. In the twenty-first O site, O is bonded in a distorted T-shaped geometry to one Li, one Mg, and one P atom. In the twenty-second O site, O is bonded in a 2-coordinate geometry to one Li and one Mg atom. In the twenty-third O site, O is bonded in a trigonal planar geometry to two Mg and one P atom. In the twenty-fourth O site, O is bonded in a distorted T-shaped geometry to two Mg and one P atom. In the twenty-fifth O site, O is bonded in a distorted bent 120 degrees geometry to one Mg, one P, and one O atom. The O–O bond length is 1.47 Å. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to two Li and one O atom. The O–O bond length is 1.48 Å. In the twenty-seventh O site, O is bonded in a linear geometry to one Mg and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Mg, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to two Li and one P atom. In the thirtieth O site, O is bonded in a distorted bent 150 degrees geometry to one Li, one Mg, and one P atom. In the thirty-first O site, O is bonded in a distorted trigonal planar geometry to one Mg, one Fe, and one P atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to one Li, one Mg, one Fe, and one P atom. In the thirty-third O site, O is bonded in a distorted T-shaped geometry to two Mg and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Mg, one Fe, and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to two P atoms. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. The O–O bond length is 1.51 Å. In the thirty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Mg, and one P atom. In the thirty-eighth O site, O is bonded in a 3-coordinate geometry to two Mg and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Li and one O atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to one P and one O atom. In the forty-first O site, O is bonded to one Li, two Mg, and one P atom to form distorted corner-sharing OLiMg2P trigonal pyramids. In the forty-second O site, O is bonded in a distorted bent 150 degrees geometry to two Mg and one O atom. In the forty-third O site, O is bonded in a distorted rectangular see-saw-like geometry to two Li, one Mg, and one O atom. In the forty-fourth O site, O is bonded in a distorted rectangular see-saw-like geometry to one Li, one Mg, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 4-coordinate geometry to one Li, two Mg, and one P atom. In the forty-sixth O site, O is bonded in a bent 120 degrees geometry to one Mg and one P atom. In the forty-seventh O site, O is bonded to one Li, two Mg, and one P atom to form distorted OLiMg2P tetrahedra that share a cornercorner with one OLiMg3 tetrahedra and a cornercorner with one OLiMg2P trigonal pyramid. In the forty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Mg, and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on B84O11 by Materials Project

B84O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty-four inequivalent B sites. In the first B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.84 Å. In the second B site, B is bonded in a single-bond geometry to three B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.81 Å. The B–O bond length is 1.50 Å. In the third B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–O bond length is 1.48 Å. In the fourth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.28 Å. In the fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.83 Å. In the seventh B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–O bond length is 1.48 Å. In the eighth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.79–2.29 Å. In the ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.82 Å. In the tenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.84 Å. In the eleventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.83 Å. In the twelfth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the thirteenth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.77 Å. The B–O bond length is 1.50 Å. In the fourteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the fifteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.84 Å. In the sixteenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the seventeenth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.81 Å. In the eighteenth B site, B is bonded in a single-bond geometry to three B and one O atom. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.49 Å. In the nineteenth B site, B is bonded in a single-bond geometry to three B and one O atom. There is two shorter (1.77 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.49 Å. In the twentieth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–1.86 Å. In the twenty-first B site, B is bonded in a single-bond geometry to five B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–O bond length is 1.47 Å. In the twenty-second B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.48 Å. In the twenty-third B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.48 Å. In the twenty-fourth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. In the twenty-fifth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.25 Å. In the twenty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.78 Å. In the twenty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. In the twenty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is two shorter (1.78 Å) and one longer (1.85 Å) B–B bond length. In the twenty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.77 Å. In the thirtieth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.81 Å. The B–O bond length is 1.49 Å. In the thirty-first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.28 Å. In the thirty-second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.81 Å. In the thirty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.79 Å) B–B bond length. In the thirty-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.78 Å. In the thirty-fifth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–B bond length is 1.77 Å. The B–O bond length is 1.47 Å. In the thirty-sixth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–B bond length is 1.77 Å. The B–O bond length is 1.48 Å. In the thirty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.71–1.80 Å. In the thirty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.69 Å) and one longer (1.76 Å) B–B bond length. In the thirty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.81 Å. In the fortieth B site, B is bonded in a single-bond geometry to three B and one O atom. There is two shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.48 Å. In the forty-first B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–1.84 Å. In the forty-second B site, B is bonded in a single-bond geometry to three B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.80 Å. The B–O bond length is 1.49 Å. In the forty-third B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.47 Å. In the forty-fourth B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.47 Å. In the forty-fifth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. In the forty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.79 Å. In the forty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.76 Å) and two longer (1.77 Å) B–B bond length. In the forty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. In the forty-ninth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–O bond length is 1.48 Å. In the fiftieth B site, B is bonded in a single-bond geometry to three B and one O atom. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. The B–O bond length is 1.48 Å. In the fifty-first B site, B is bonded in a 6-coordinate geometry to six B atoms. There is two shorter (1.78 Å) and one longer (1.81 Å) B–B bond length. In the fifty-second B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.80 Å. In the fifty-third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.76 Å) and one longer (1.84 Å) B–B bond length. In the fifty-fourth B site, B is bonded in a single-bond geometry to four B and one O atom. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. The B–O bond length is 1.48 Å. In the fifty-fifth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.79 Å. The B–O bond length is 1.48 Å. In the fifty-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.68–1.82 Å. In the fifty-seventh B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.82 Å. In the fifty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.70–1.80 Å. In the fifty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.85 Å. In the sixtieth B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.80 Å. The B–O bond length is 1.47 Å. In the sixty-first B site, B is bonded in a single-bond geometry to four B and one O atom. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. The B–O bond length is 1.47 Å. In the sixty-second B site, B is bonded in a single-bond geometry to four B and one O atom. There are a spread of B–B bond distances ranging from 1.76–1.81 Å. The B–O bond length is 1.48 Å. In the sixty-third B site, B is bonded in a single-bond geometry to three B and one O atom. There are a spread of B–B bond distances ranging from 1.77–1.81 Å. The B–O bond length is 1.49 Å. In the sixty-fourth B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.78–2.27 Å. In the sixty-fifth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–B bond length is 1.76 Å. The B–O bond length is 1.48 Å. In the sixty-sixth B site, B is bonded in a single-bond geometry to three B and one O atom. The B–O bond length is 1.49 Å. In the sixty-seventh B site, B is bonded in a single-bond geometry to four B and one O atom. The B–O bond length is 1.48 Å. In the sixty-eighth B site, B is bonded in a 6-coordinate geometry to six B atoms. The B–B bond length is 1.77 Å. In the sixty-ninth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.77–1.84 Å. In the seventieth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.76–1.78 Å. In the seventy-first B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.80 Å) and one longer (1.84 Å) B–B bond length. In the seventy-second B site, B is bonded in a single-bond geometry to three B and one O atom. There is one shorter (1.78 Å) and one longer (1.82 Å) B–B bond length. The B–O bond length is 1.49 Å. In the seventy-third B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.71 Å) and one longer (1.80 Å) B–B bond length. In the seventy-fourth B site, B is bonded in a 6-coordinate geometry to six B atoms. There are a spread of B–B bond distances ranging from 1.69–1.83 Å. In the seventy-fifth B site, B is bonded in a 6-coordinate geometry to six B atoms. In the seventy-sixth B site, B is bonded in a 6-coordinate geometry to six B atoms. There is one shorter (1.77 Å) and one longer (1.78 Å) B–B bond length. In the seventy-seventh B site, B is bonded in a 7-coordinate geometry to seven B atoms. There are a spread of B–B bond distances ranging from 1.79–2.28 Å. In the se

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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two TiO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.01 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 1.89–2.04 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 1.91–2.06 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 1.91–2.06 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.05 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.91–2.06 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.89–2.04 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.91–2.06 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 23–31°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. 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 8–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 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 9–40°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 9–39°. There is one shorter (1.54 Å) and three 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 9–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 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 23–31°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–32°. There is three shorter (1.54 Å) and one longer (1.55 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 and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–40°. There is one shorter (1.54 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 and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 9–42°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 10–40°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–31°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a linear 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 3-coordinate geometry to one Li1+, 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 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, 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 distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, 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 bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, 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 linear geometry to one Ti4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to 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 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to 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 3-coordinate geometry to one Li1+, one Ti4+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La26B8O51 by Materials Project

La26O27(BO3)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-six inequivalent La sites. In the first La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.39–2.69 Å. In the second La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.27–3.17 Å. In the third La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.43–2.73 Å. In the fourth La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.34–2.61 Å. In the fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.28–3.20 Å. In the sixth La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–2.69 Å. In the seventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.26–2.89 Å. In the eighth La site, La is bonded in a distorted body-centered cubic geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.45–2.74 Å. In the ninth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.47–2.79 Å. In the tenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.34–2.98 Å. In the eleventh La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.35–2.72 Å. In the twelfth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–3.01 Å. In the thirteenth La site, La is bonded to seven O atoms to form distorted edge-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.44–2.67 Å. In the fourteenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the fifteenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.38–2.96 Å. In the sixteenth La site, La is bonded to seven O atoms to form distorted edge-sharing LaO7 pentagonal bipyramids. There are a spread of La–O bond distances ranging from 2.39–2.69 Å. In the seventeenth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–3.01 Å. In the eighteenth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.38–2.72 Å. In the nineteenth La site, La is bonded in a 6-coordinate geometry to six O atoms. There are a spread of La–O bond distances ranging from 2.38–2.52 Å. In the twentieth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.44–2.74 Å. In the twenty-first La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.35–2.96 Å. In the twenty-second La site, La is bonded in a 8-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.41–2.63 Å. In the twenty-third La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.29–3.15 Å. In the twenty-fourth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.38–2.68 Å. In the twenty-fifth La site, La is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of La–O bond distances ranging from 2.31–3.15 Å. In the twenty-sixth La site, La is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of La–O bond distances ranging from 2.40–2.69 Å. There are eight inequivalent B sites. In the first B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B site, B is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the third B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.41 Å. In the sixth B site, B is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B site, B is bonded in a trigonal planar geometry to three O atoms. All B–O bond lengths are 1.39 Å. In the eighth B site, B is bonded in a trigonal planar geometry to three O atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are fifty-one inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the second O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the third O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fifth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighth O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the ninth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the tenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eleventh O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fourteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the sixteenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the seventeenth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the eighteenth O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the nineteenth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the twenty-third O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-fourth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-fifth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-eighth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the thirty-third O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-fourth O site, O is bonded to four La atoms to form a mixture of distorted edge and corner-sharing OLa4 tetrahedra. In the thirty-fifth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-seventh O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-eighth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the forty-second O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-third O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the forty-fourth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-fifth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-sixth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three La and one B atom. In the forty-ninth O site, O is bonded in a distorted single-bond geometry to four La and one B atom. In the fiftieth O site, O is bonded to four La atoms to form a mixture of edge and corner-sharing OLa4 tetrahedra. In the fifty-first O site, O is bonded in a distorted single-bond geometry to four La and one B atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ag2B8O13 by Materials Project

Ag2B8O13 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.38 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.38 Å. In the third Ag1+ site, Ag1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ag–O bond distances ranging from 2.52–3.15 Å. In the fourth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.12 Å. In the fifth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.13 Å. In the sixth Ag1+ site, Ag1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ag–O bond distances ranging from 2.56–3.12 Å. In the seventh Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.38 Å. In the eighth Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Ag–O bond distances ranging from 2.32–2.38 Å. There are thirty-two inequivalent B3+ sites. In the first 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 1.36–1.41 Å. 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 1.36–1.41 Å. In the third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 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 1.36–1.40 Å. In the fifth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the sixth 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 1.36–1.40 Å. In the seventh 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 1.36–1.40 Å. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the ninth 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 1.35–1.40 Å. In the tenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.51 Å. In the eleventh 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 1.37–1.40 Å. In the twelfth 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 1.36–1.39 Å. In the thirteenth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the fourteenth 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 1.36–1.39 Å. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.36 Å) and two longer (1.39 Å) B–O bond length. In the nineteenth 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 1.36–1.39 Å. In the twentieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-first 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 1.36–1.39 Å. In the twenty-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 1.36–1.40 Å. In the twenty-third B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-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 1.35–1.40 Å. In the twenty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the twenty-sixth 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 1.36–1.40 Å. In the twenty-seventh 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 1.36–1.40 Å. In the twenty-eighth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the twenty-ninth 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 1.36–1.40 Å. In the thirtieth B3+ site, B3+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of B–O bond distances ranging from 1.47–1.50 Å. In the thirty-first 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 1.36–1.41 Å. In the thirty-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 1.36–1.41 Å. There are fifty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the sixteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the thirty-third O2- site, O2- is bonded in a bent 120 degrees geometry to two Ag1+ and two B3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the fortieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the forty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the forty-fifth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ag1+ and two B3+ atoms. In the forty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the forty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the forty-eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the forty-ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the fiftieth O2- site, O2- is bonded in a 2-coordinate geometry to one Ag1+ and two B3+ atoms. In the fifty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ag1+ and two B3+ atoms. In the fifty-second O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiSbF4 by Materials Project

LiSbF4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share corners with two SbF5 square pyramids. There are a spread of Li–F bond distances ranging from 1.88–1.99 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.28 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.58 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted trigonal bipyramidal geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 2.08–2.20 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.68 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.97–2.65 Å. In the seventh Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.92–2.65 Å. In the eighth Li1+ site, Li1+ is bonded to four F1- atoms to form LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 trigonal pyramid. There are a spread of Li–F bond distances ranging from 1.89–1.97 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.87–2.45 Å. In the tenth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 tetrahedra that share a cornercorner with one SbF5 square pyramid. There are a spread of Li–F bond distances ranging from 1.86–2.00 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.89–2.04 Å. In the twelfth Li1+ site, Li1+ is bonded to four F1- atoms to form distorted LiF4 trigonal pyramids that share a cornercorner with one SbF5 square pyramid and a cornercorner with one LiF4 tetrahedra. There are a spread of Li–F bond distances ranging from 1.94–2.01 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five F1- atoms. There are a spread of Li–F bond distances ranging from 1.83–2.57 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Li–F bond distances ranging from 1.91–2.53 Å. In the fifteenth Li1+ site, Li1+ is bonded in a tetrahedral geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.90–2.15 Å. In the sixteenth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four F1- atoms. There are a spread of Li–F bond distances ranging from 1.81–2.04 Å. There are sixteen inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 2.02–2.18 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.57 Å. In the third Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.30 Å. In the fourth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.98–2.21 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.59 Å. In the sixth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share a cornercorner with one LiF4 trigonal pyramid. There are a spread of Sb–F bond distances ranging from 2.03–2.32 Å. In the seventh Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.01–2.44 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 2.00–2.43 Å. In the ninth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.96–2.74 Å. In the tenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.92–2.67 Å. In the eleventh Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.14 Å. In the twelfth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.93–2.69 Å. In the thirteenth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.72 Å. In the fourteenth Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five F1- atoms. There are a spread of Sb–F bond distances ranging from 1.95–2.41 Å. In the fifteenth Sb3+ site, Sb3+ is bonded to five F1- atoms to form distorted SbF5 square pyramids that share corners with two LiF4 tetrahedra. There are a spread of Sb–F bond distances ranging from 1.91–2.62 Å. In the sixteenth Sb3+ site, Sb3+ is bonded in a 4-coordinate geometry to four F1- atoms. There are a spread of Sb–F bond distances ranging from 1.94–2.15 Å. There are sixty-four inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and one Sb3+ atom. In the second F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the third F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Sb3+ atoms. In the fifth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the eighth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the ninth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the tenth F1- site, F1- is bonded in a distorted L-shaped geometry to one Li1+ and two Sb3+ atoms. In the eleventh F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twelfth F1- site, F1- is bonded in an L-shaped geometry to one Li1+ and one Sb3+ atom. In the thirteenth F1- site, F1- is bonded in a T-shaped geometry to two Li1+ and one Sb3+ atom. In the fourteenth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifteenth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the sixteenth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the seventeenth F1- site, F1- is bonded in a distorted water-like geometry to one Li1+ and one Sb3+ atom. In the eighteenth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the nineteenth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twentieth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the twenty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-second F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the twenty-third F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the twenty-fourth F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the twenty-fifth F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the twenty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-seventh F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-eighth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the twenty-ninth F1- site, F1- is bonded in a distorted T-shaped geometry to two Li1+ and one Sb3+ atom. In the thirtieth F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-first F1- site, F1- is bonded in a 3-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-second F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-third F1- site, F1- is bonded in a 4-coordinate geometry to two Li1+ and two Sb3+ atoms. In the thirty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the thirty-fifth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and one Sb3+ atom. In the thirty-sixth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the thirty-seventh F1- site, F1- is bonded in a 3-coordinate geometry to one Li1+ and two Sb3+ atoms. In the thirty-eighth F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two Li1+ and one Sb3+ atom. In the thirty-ninth F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom. In the fortieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-first F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the forty-second F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-third F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fourth F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-fifth F1- site, F1- is bonded in a distorted single-bond geometry to one Li1+ and one Sb3+ atom. In the forty-sixth F1- site, F1- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the forty-seventh F1- site, F1- is bonded in a 1-coordinate geometry to two Sb3+ atoms. In the forty-eighth F1- site, F1- is bonded in a distorted trigonal planar geometry to two Li1+ and one Sb3+ atom. In the forty-ninth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fiftieth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-first F1- site, F1- is bonded in a distorted L-shaped geometry to two Li1+ and one Sb3+ atom. In the fifty-second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to two Li1+ and one Sb3+ atom. In the fifty-third F1- site, F1- is bonded in a bent 150 degrees geometry to two Sb3+ atoms. In the fifty-fourth F1- site, F1- is bonded in a 2-coordinate geometry to two Li1+ and one Sb3+ atom. In the fifty-fifth F1- site, F1- is bonded in a 2-coordinate geometry to one Li1+ and two Sb3+ atoms. In the fifty-sixth F1- site, F1- is bonded in a bent 120 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-seventh F1- site, F1- is bonded in a bent 150 degrees geometry to one Li1+ and one Sb3+ atom. In the fifty-eighth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the fifty-ninth F1- site, F1- is bonded in a single-bond geometry to one Sb3+ atom. In the sixtieth F1- site, F1- is bonded in a 1-coordinate geometry to one Li1+ and two Sb3+ atoms. In the sixty-first F1- site, F1- is bonded in a water-like geometry to one Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba16S16O59 by Materials Project

Ba16S16O59 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Ba sites. In the first 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 2.76–3.28 Å. In the second Ba site, Ba is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ba–O bond distances ranging from 2.73–3.10 Å. In the third 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 2.76–3.29 Å. In the fourth 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 2.75–3.20 Å. In the fifth 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 2.79–3.37 Å. In the sixth 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 2.76–3.31 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 2.77–3.32 Å. In the eighth 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 2.79–3.31 Å. In the ninth 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 2.76–3.35 Å. In the tenth 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 2.77–3.37 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 2.74–3.31 Å. In the twelfth 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 2.76–3.38 Å. In the thirteenth 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 2.77–3.43 Å. In the fourteenth 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 2.76–3.32 Å. In the fifteenth 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 2.78–3.44 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 2.79–3.37 Å. There are sixteen inequivalent S sites. In the first S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the second S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the third S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fourth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the fifth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. In the sixth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the seventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the eighth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the ninth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.54–1.56 Å. In the tenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the twelfth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the thirteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There are a spread of S–O bond distances ranging from 1.53–1.56 Å. In the fourteenth S site, S is bonded in a tetrahedral geometry to four O atoms. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fifteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.53 Å) and two longer (1.55 Å) S–O bond length. In the sixteenth S site, S is bonded in a trigonal non-coplanar geometry to three O atoms. There is one shorter (1.54 Å) and two longer (1.55 Å) S–O bond length. There are fifty-nine inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the tenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the sixteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the twenty-ninth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fortieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-third O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-fifth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the forty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fiftieth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-first O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-second O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-third O site, O is bonded in a 4-coordinate geometry to three Ba and one S atom. In the fifty-fourth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-fifth O site, O is bonded in a distorted tetrahedral geometry to three Ba and one S atom. In the fifty-sixth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-seventh O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-eighth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom. In the fifty-ninth O site, O is bonded in a distorted single-bond geometry to three Ba and one S atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na11Ti8(PO4)12 by Materials Project

Na11Ti8(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.40 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.39 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.24–2.80 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.70 Å. In the fifth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.35 Å. In the sixth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.40 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–2.99 Å. In the eighth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.80 Å. In the ninth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.22–2.81 Å. In the tenth Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.40 Å. In the eleventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.17–2.77 Å. There are eight inequivalent Ti+3.12+ sites. In the first Ti+3.12+ site, Ti+3.12+ 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 1.94–2.15 Å. In the second Ti+3.12+ site, Ti+3.12+ 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 1.97–2.09 Å. In the third Ti+3.12+ site, Ti+3.12+ 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 1.96–2.18 Å. In the fourth Ti+3.12+ site, Ti+3.12+ 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 1.98–2.10 Å. In the fifth Ti+3.12+ site, Ti+3.12+ 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 1.93–2.16 Å. In the sixth Ti+3.12+ site, Ti+3.12+ 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 1.94–2.17 Å. In the seventh Ti+3.12+ site, Ti+3.12+ 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 1.91–2.20 Å. In the eighth Ti+3.12+ site, Ti+3.12+ 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 1.94–2.15 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 22–33°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. 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 20–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 16–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 16–36°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. 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 18–34°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. 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 22–32°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. 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 17–36°. There is one shorter (1.53 Å) and three longer (1.56 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 16–37°. There is one shorter (1.55 Å) and three longer (1.56 Å) P–O bond length. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 15–37°. 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 13–39°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted linear geometry to one Ti+3.12+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted linear geometry to one Ti+3.12+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Ti+3.12+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ti+3.12+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+, one Ti+3.12+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti+3.12+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Ti+3.12+, and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti+3.12+, and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Ti+3.12+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a distorted linear

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La19(RuO6)8 by Materials Project

La19(RuO6)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.83 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.11 Å. In the third La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.82 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.77 Å. In the fifth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.82 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.03 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.92 Å. In the eighth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. In the ninth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.57 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.58 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.97 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.92 Å. In the thirteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.61 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–3.00 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–3.01 Å. In the sixteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.70 Å. In the seventeenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.81 Å. In the eighteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.37–2.94 Å. In the nineteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.74 Å. There are eight inequivalent Ru+4.88+ sites. In the first Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.92–2.03 Å. In the second Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.01 Å. In the third Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.96–2.02 Å. In the fourth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the fifth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.98–2.05 Å. In the sixth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.06 Å. In the seventh Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.95–2.02 Å. In the eighth Ru+4.88+ site, Ru+4.88+ is bonded in an octahedral geometry to six O2- atoms. There are a spread of Ru–O bond distances ranging from 1.94–2.01 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form distorted corner-sharing OLa3Ru trigonal pyramids. In the sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the eleventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Ru+4.88+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the twenty-seventh O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted see-saw-like geometry to three La3+ and one Ru+4.88+ atom. In the thirtieth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-third O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to two La3+ and one Ru+4.88+ atom. In the thirty-eighth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the thirty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two La3+ and one Ru+4.88+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-first O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom. In the forty-second O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-third O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-fourth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru trigonal pyramids. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-sixth O2- site, O2- is bonded to three La3+ and one Ru+4.88+ atom to form a mixture of distorted corner and edge-sharing OLa3Ru tetrahedra. In the forty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Ru+4.88+ atom. In the forty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Ru+4.88+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe7P12WO48 by Materials Project

WFe7P12O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. W is bonded to six O atoms to form WO6 octahedra that share corners with six PO4 tetrahedra. There is three shorter (1.93 Å) and three longer (1.94 Å) W–O bond length. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.04 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.00 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.00 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.02 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.01 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.03 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.00 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 21–27°. There is three shorter (1.52 Å) and one longer (1.59 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 FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. There is three shorter (1.53 Å) and one longer (1.54 Å) P–O bond length. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–32°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–33°. There is one shorter (1.53 Å) and three longer (1.54 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 20–26°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 7–35°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–37°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 15–33°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–32°. There is two shorter (1.53 Å) and two longer (1.54 Å) P–O bond length. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one WO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 19–28°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the eleventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twelfth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fourteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fifteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the sixteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twentieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a 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 Fe and one P atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one W and one P atom. In the thirty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-fourth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the thirty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the thirty-eighth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the thirty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the fortieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a bent 150 degrees geometry to one W and one P atom. In the forty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a bent 150 degrees geometry to one W and one P atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb18P3O50 by Materials Project

Nb18P3O50 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Nb+4.72+ sites. In the first Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–33°. There are a spread of Nb–O bond distances ranging from 1.87–2.28 Å. In the second Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–33°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the third Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.40 Å. In the fourth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 6–7°. There are a spread of Nb–O bond distances ranging from 1.85–2.35 Å. In the fifth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 8–10°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the sixth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.85–2.34 Å. In the seventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.35 Å. In the eighth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the ninth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.92–2.07 Å. In the tenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Nb–O bond distances ranging from 1.93–2.07 Å. In the eleventh Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 1–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. In the twelfth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.36 Å. In the thirteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.83–2.43 Å. In the fourteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Nb–O bond distances ranging from 1.86–2.30 Å. In the fifteenth Nb+4.72+ site, Nb+4.72+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.84–2.40 Å. In the sixteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 5–8°. There are a spread of Nb–O bond distances ranging from 1.86–2.31 Å. In the seventeenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 3–34°. There are a spread of Nb–O bond distances ranging from 1.85–2.32 Å. In the eighteenth Nb+4.72+ site, Nb+4.72+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing NbO6 octahedra. The corner-sharing octahedra tilt angles range from 2–34°. There are a spread of Nb–O bond distances ranging from 1.86–2.33 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There is one shorter (1.52 Å) and two longer (1.55 Å) P–O bond length. In the second P5+ site, P5+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.53 Å) and one longer (1.55 Å) P–O bond length. There are fifty inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the tenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Nb+4.72+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Nb+4.72+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-first O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fourth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to three Nb+4.72+ atoms. In the forty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to three Nb+4.72+ atoms. In the forty-seventh O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-eighth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the forty-ninth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms. In the fiftieth O2- site, O2- is bonded in a linear geometry to two Nb+4.72+ atoms.

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 NaTi2(PO4)3 by Materials Project

NaTi2(PO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–3.00 Å. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.18–3.07 Å. In the third Na1+ site, Na1+ is bonded in a 5-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.98 Å. In the fourth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.21–2.47 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 1.87–2.02 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 1.92–2.00 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 1.87–2.02 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 1.93–2.03 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 1.88–2.05 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 1.90–2.04 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 1.89–2.05 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 1.89–2.03 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 15–35°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. 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 17–30°. There is three shorter (1.54 Å) and one longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 10–33°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–32°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 18–31°. There are a spread of P–O bond distances ranging from 1.54–1.56 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 11–36°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. 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 16–35°. There is three shorter (1.54 Å) and one longer (1.55 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 19–30°. There is two shorter (1.54 Å) and two 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 14–30°. There is one shorter (1.54 Å) and three longer (1.55 Å) P–O bond length. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–35°. There is one shorter (1.54 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 12–37°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. 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 11–30°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, 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 Na1+, one Ti4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, 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 3-coordinate geometry to two Na1+, one Ti4+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 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 linear geometry to one Ti4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Ti4+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ti4+, and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Ti4+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Ti4+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Ti4+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a linear geometry to one Ti4+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Fe7Sb(PO4)12 by Materials Project

Li8Fe7Sb(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–1.99 Å. In the second Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the third Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the fourth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There is one shorter (1.93 Å) and three longer (1.99 Å) Li–O bond length. In the sixth Li site, Li is bonded in a rectangular see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra and edges with two FeO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.00 Å. In the eighth Li site, Li is bonded in a distorted see-saw-like geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. There are seven inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.95–2.10 Å. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.11 Å. In the fifth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the sixth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.12 Å. In the seventh Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.96–2.08 Å. Sb is bonded to six O atoms to form SbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 1.96–2.04 Å. There are twelve inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–36°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–35°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–42°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the ninth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 8–46°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the tenth P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra, corners with three FeO6 octahedra, and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 12–42°. There is three shorter (1.54 Å) and one longer (1.58 Å) P–O bond length. In the eleventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the twelfth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and corners with three LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 11–43°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the second O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fourth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the seventh O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighth O site, O is bonded in a linear geometry to one Fe and one P atom. In the ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the tenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the eleventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twelfth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the fourteenth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the fifteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the sixteenth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the seventeenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the eighteenth O site, O is bonded in a linear geometry to one Fe and one P atom. In the nineteenth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twentieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the twenty-first O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-second O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fourth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sb, and one P atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the twenty-ninth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirtieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the thirty-second O site, O is bonded in a linear geometry to one Sb and one P atom. In the thirty-third O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Sb, and one P atom. In the thirty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the thirty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sb, and one P atom. In the thirty-ninth O site, O is bonded in a distorted trigonal non-coplanar geometry to one Li, one Fe, and one P atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-first O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-second O site, O is bonded in a linear geometry to one Fe and one P atom. In the forty-third O site, O is bonded in a distorted trigonal planar geometry to one Li, one Sb, and one P atom. In the forty-fourth O site, O is bonded in a distorted trigonal planar geometry to one Li, one Fe, and one P atom. In the forty-fifth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-sixth O site, O is bonded in a 3-coordinate geometry to one Li, one Fe, and one P atom. In the forty-seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one P atom. In the forty-eighth O site, O is bonded in a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Mn7Nb(PO4)12 by Materials Project

NbMn7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Nb–O bond distances ranging from 1.96–2.01 Å. There are seven inequivalent Mn+4.43+ sites. In the first Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the second Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.93 Å. In the third Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the fourth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.93 Å. In the fifth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.85–1.94 Å. In the sixth Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.94 Å. In the seventh Mn+4.43+ site, Mn+4.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra. There is two shorter (1.90 Å) and four longer (1.93 Å) Mn–O bond length. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–33°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–32°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 26–33°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–40°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–39°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–39°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 9–40°. There are a spread of P–O bond distances ranging from 1.53–1.55 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one NbO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–41°. There are a spread of P–O bond distances ranging from 1.51–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–39°. There are a spread of P–O bond distances ranging from 1.52–1.55 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+4.43+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+4.43+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+4.43+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+4.43+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+4.43+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Nb5+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Mn+4.43+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Mn+4.43+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the forty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the forty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+4.43+ and one P5+ atom. In the forty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Nb5+ and one P5+ atom.

36 MATERIALS SCIENCE↗