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Materials Data on NaCaAl3(SiO4)3 by Materials Project

NaCaAl3(SiO4)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 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.81 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.47 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the fourth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.76 Å. There are four inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.24–3.00 Å. In the second Ca2+ site, Ca2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.21–2.44 Å. In the third Ca2+ site, Ca2+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–2.54 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Ca–O bond distances ranging from 2.20–2.70 Å. There are twelve inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with four SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the second Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.76 Å. In the third Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.74 Å) and three longer (1.75 Å) Al–O bond length. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There is one shorter (1.75 Å) and three longer (1.76 Å) Al–O bond length. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.85 Å. In the seventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.83 Å. In the eighth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.83 Å. In the ninth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.69–1.83 Å. In the tenth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.72–1.79 Å. In the eleventh Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.78 Å. In the twelfth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. There are twelve inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.66 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the seventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the eighth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. In the ninth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. In the tenth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four AlO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the twelfth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.68 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to two Si4+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one Si4+ atom. 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 linear geometry to one Na1+ and 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 linear geometry to two Na1+, one Al3+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to one Na1+ and two Si4+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and two Si4+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Si4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and two Al3+ atoms. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirty-second O2- site, O2- is bonded in a distorted linear geometry to one Ca2+ and two Al3+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted linear geometry to two Ca2+ and two Al3+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted linear geometry to two Ca2+ and two Al3+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+ and two Al3+ atoms. In the thirty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to two Al3+ atoms. In the thirty-seventh O2- site, O2- is bonded in a linear geometry to two Al3+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ atoms. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Al3+ a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20B54O by Materials Project

Li20B54O is Magnesium tetraboride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.32–2.73 Å. In the second Li1+ site, Li1+ is bonded in a single-bond geometry to three B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.59–2.78 Å. The Li–O bond length is 1.91 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to seven B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.28–2.71 Å. The Li–O bond length is 2.12 Å. In the fourth Li1+ site, Li1+ is bonded in a single-bond geometry to one B+0.33- and one O2- atom. The Li–B bond length is 2.74 Å. The Li–O bond length is 1.91 Å. In the fifth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to eighteen B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.51–2.76 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Li1+ and twelve B+0.33- atoms. The Li–Li bond length is 2.39 Å. There are a spread of Li–B bond distances ranging from 2.24–2.71 Å. In the seventh Li1+ site, Li1+ is bonded in a 10-coordinate geometry to twelve B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.41–2.80 Å. In the eighth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.27–2.63 Å. In the ninth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to five B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.34–2.61 Å. The Li–O bond length is 2.11 Å. In the tenth Li1+ site, Li1+ is bonded in a 9-coordinate geometry to one Li1+ and eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.33–2.40 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted single-bond geometry to eight B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.40–2.74 Å. The Li–O bond length is 2.20 Å. In the twelfth Li1+ site, Li1+ is bonded in a 12-coordinate geometry to twelve B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.39–2.65 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 10-coordinate geometry to one Li1+ and eighteen B+0.33- atoms. The Li–Li bond length is 2.58 Å. There are a spread of Li–B bond distances ranging from 2.39–2.88 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.46–2.63 Å. In the fifteenth Li1+ site, Li1+ is bonded to eight B+0.33- atoms to form edge-sharing LiB8 hexagonal bipyramids. There are a spread of Li–B bond distances ranging from 2.24–2.29 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 8-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.23–2.42 Å. In the seventeenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to six B+0.33- and one O2- atom. There are a spread of Li–B bond distances ranging from 2.37–2.73 Å. The Li–O bond length is 2.17 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 9-coordinate geometry to eight B+0.33- atoms. There are a spread of Li–B bond distances ranging from 2.36–2.66 Å. In the nineteenth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to one Li1+, eight B+0.33-, and one O2- atom. There are a spread of Li–B bond distances ranging from 2.39–2.52 Å. The Li–O bond length is 2.14 Å. In the twentieth Li1+ site, Li1+ is bonded to eight B+0.33- atoms to form distorted edge-sharing LiB8 hexagonal bipyramids. There are a spread of Li–B bond distances ranging from 2.23–2.41 Å. There are fifty-four inequivalent B+0.33- sites. In the first B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.77 Å. In the second B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.76 Å. In the third B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the fourth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.82 Å. In the fifth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.80 Å. In the sixth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.80 Å. In the seventh B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the eighth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to one Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.75–1.79 Å. In the ninth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the tenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the eleventh B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.77 Å. In the twelfth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.77 Å. In the thirteenth B+0.33- site, B+0.33- is bonded in a 10-coordinate geometry to five Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.76 Å. In the fourteenth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the fifteenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.80 Å. In the sixteenth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the seventeenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.69–1.76 Å. In the eighteenth B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.76 Å. In the nineteenth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.68–1.75 Å. In the twentieth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.76 Å. In the twenty-first B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There is two shorter (1.73 Å) and one longer (1.76 Å) B–B bond length. In the twenty-second B+0.33- site, B+0.33- is bonded in a 6-coordinate geometry to two Li1+ and five B+0.33- atoms. There is one shorter (1.74 Å) and two longer (1.75 Å) B–B bond length. In the twenty-third B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.75 Å. In the twenty-fourth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.73–1.79 Å. In the twenty-fifth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.70–1.76 Å. In the twenty-sixth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. Both B–B bond lengths are 1.76 Å. In the twenty-seventh B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.76 Å) and one longer (1.77 Å) B–B bond length. In the twenty-eighth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.74 Å) and one longer (1.77 Å) B–B bond length. In the twenty-ninth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There is one shorter (1.70 Å) and one longer (1.79 Å) B–B bond length. In the thirtieth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.71 Å) and one longer (1.81 Å) B–B bond length. In the thirty-first B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. There is one shorter (1.71 Å) and one longer (1.79 Å) B–B bond length. In the thirty-second B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.76–1.79 Å. In the thirty-third B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. In the thirty-fourth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There are a spread of B–B bond distances ranging from 1.74–1.80 Å. In the thirty-fifth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. The B–B bond length is 1.69 Å. In the thirty-sixth B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. The B–B bond length is 1.70 Å. In the thirty-seventh B+0.33- site, B+0.33- is bonded in a 7-coordinate geometry to two Li1+ and five B+0.33- atoms. The B–B bond length is 1.70 Å. In the thirty-eighth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.73 Å) and one longer (1.76 Å) B–B bond length. In the thirty-ninth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. There is one shorter (1.70 Å) and one longer (1.75 Å) B–B bond length. In the fortieth B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. The B–B bond length is 1.74 Å. In the forty-first B+0.33- site, B+0.33- is bonded in a 10-coordinate geometry to five Li1+ and five B+0.33- atoms. The B–B bond length is 1.75 Å. In the forty-second B+0.33- site, B+0.33- is bonded in a 9-coordinate geometry to four Li1+ and five B+0.33- atoms. The B–B bond length is 1.77 Å. In the forty-third B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.76 Å) and one longer (1.81 Å) B–B bond length. In the forty-fourth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the forty-fifth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. There is one shorter (1.75 Å) and one longer (1.81 Å) B–B bond length. In the forty-sixth B+0.33- site, B+0.33- is bonded in a 8-coordinate geometry to three Li1+ and five B+0.33- atoms. The B–B bond length is 1.70

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na13Ca7S12Cl2O48F by Materials Project

Na13Ca7S12O48Cl2F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.33–2.97 Å. The Na–F bond length is 2.32 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. The Na–Cl bond length is 2.66 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Na–O bond distances ranging from 2.31–2.98 Å. The Na–F bond length is 2.31 Å. In the fourth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.56–3.02 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.63 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.94 Å. In the seventh Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.73 Å. In the eighth Na site, Na is bonded to six O and one Cl atom to form distorted NaClO6 pentagonal bipyramids that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.32–2.75 Å. The Na–Cl bond length is 2.66 Å. In the ninth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.85 Å. In the tenth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.88 Å. In the eleventh Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.93 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.64 Å. In the thirteenth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.29–2.67 Å. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.29–2.60 Å. The Ca–Cl bond length is 2.66 Å. In the second Ca site, Ca is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.77 Å. In the third Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.66 Å. The Ca–Cl bond length is 2.69 Å. In the fourth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one F atom. There are a spread of Ca–O bond distances ranging from 2.35–2.91 Å. The Ca–F bond length is 2.17 Å. In the fifth Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.29–2.63 Å. The Ca–Cl bond length is 2.68 Å. In the sixth Ca site, Ca is bonded to six O atoms to form distorted CaO6 pentagonal pyramids that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.32–2.55 Å. In the seventh Ca site, Ca is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Ca–O bond distances ranging from 2.32–2.73 Å. The Ca–Cl bond length is 2.70 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 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 1.48–1.51 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, a cornercorner with one CaO6 pentagonal pyramid, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.49–1.51 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There is one shorter (1.47 Å) and three longer (1.50 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, corners with two NaO6 pentagonal pyramids, and an edgeedge with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaClO6 pentagonal bipyramid, a cornercorner with one CaClO6 pentagonal bipyramid, and a cornercorner with one CaO6 pentagonal pyramid. There is two shorter (1.48 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one CaClO6 pentagonal bipyramid, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one NaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.47–1.51 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share a cornercorner with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.52 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the third O site, O is bonded in a distorted single-bond geometry to one Na, two Ca, and one S atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the fifth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the sixth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the nineteenth O site, O is bonded in a 4-coordinate geometry to one Na, two Ca, and one S atom. In the twentieth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to two Ca and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 2-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 1-coordinate geometry to two Na and one S atom. In the twenty-fifth O site, O is bonded in a 3-coordinate geometry to two Ca and one S atom. In the twenty-sixth O site, O is bonded in a 3-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to three Ca and one S atom. In the twenty-ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-second O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-third O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the thirty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-sixth O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the thirty-seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the thirty-ninth O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the fortieth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the forty-first O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the forty-second O site, O is bonded in a 1-coordinate geometry to three Na and one S atom. In the forty-third O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the forty-fourth O site, O is bonded in a distorted single-bond geometry to two Na, one Ca, and one S atom. In the forty-fifth O site, O is bonded in a 1-coordinate geo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb10NaAl11Si13O48 by Materials Project

Rb10NaAl11Si13O48 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Rb sites. In the first Rb site, Rb is bonded in a 1-coordinate geometry to two O atoms. There are one shorter (2.81 Å) and one longer (3.00 Å) Rb–O bond lengths. In the second Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.26 Å. In the third Rb site, Rb is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Rb–O bond distances ranging from 2.76–3.24 Å. In the fourth Rb site, Rb is bonded to five O atoms to form distorted RbO5 trigonal bipyramids that share corners with two SiO4 tetrahedra and edges with four AlO4 tetrahedra. There are a spread of Rb–O bond distances ranging from 2.84–3.25 Å. In the fifth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.94–3.26 Å. In the sixth Rb site, Rb is bonded in a 3-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.58–3.30 Å. In the seventh Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.70–3.22 Å. In the eighth Rb site, Rb is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Rb–O bond distances ranging from 2.74–3.06 Å. In the ninth Rb site, Rb is bonded in a 1-coordinate geometry to one O atom. The Rb–O bond length is 2.61 Å. In the tenth Rb site, Rb is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Rb–O bond distances ranging from 2.82–3.28 Å. Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.23–2.31 Å. There are eleven inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.80 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.82 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.82 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.74–1.80 Å. In the sixth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.73–1.79 Å. In the seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra, corners with three AlO4 tetrahedra, and an edgeedge with one RbO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.72–1.80 Å. In the ninth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.70–1.83 Å. In the tenth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share a cornercorner with one SiO4 tetrahedra and corners with three AlO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the eleventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.74–1.78 Å. There are thirteen inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.67 Å. In the third Si site, Si is bonded to four O atoms to form corner-sharing SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.65 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.67 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with two SiO4 tetrahedra, and a cornercorner with one RbO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.65 Å. In the twelfth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share a cornercorner with one AlO4 tetrahedra and corners with three SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.67 Å. In the thirteenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with two AlO4 tetrahedra and corners with two SiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.60–1.68 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the second O site, O is bonded in a distorted bent 150 degrees geometry to two Si atoms. In the third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Rb and two Si atoms. In the fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Al and one Si atom. In the seventh O site, O is bonded in a 2-coordinate geometry to two Rb and two Al atoms. In the eighth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the tenth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the eleventh O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the twelfth O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the thirteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Si atoms. In the fourteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the fifteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the sixteenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to two Si atoms. In the eighteenth O site, O is bonded in a linear geometry to one Rb and two Si atoms. In the nineteenth O site, O is bonded in a linear geometry to two Si atoms. In the twentieth O site, O is bonded in a linear geometry to one Rb and two Si atoms. In the twenty-first O site, O is bonded in a linear geometry to two Rb, one Al, and one Si atom. In the twenty-second O site, O is bonded in a linear geometry to two Si atoms. In the twenty-third O site, O is bonded in a bent 150 degrees geometry to two Si atoms. In the twenty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-sixth O site, O is bonded in a bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-seventh O site, O is bonded in a bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-eighth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb, one Al, and one Si atom. In the twenty-ninth O site, O is bonded in a distorted bent 120 degrees geometry to one Rb and two Al atoms. In the thirtieth O site, O is bonded in a 3-coordinate geometry to one Rb and two Al atoms. In the thirty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the thirty-second O site, O is bonded in a distorted T-shaped geometry to one Rb and two Al atoms. In the thirty-third O site, O is bonded in a 4-coordinate geometry to one Rb, one Na, and two Al atoms. In the thirty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to three Rb and two Al atoms. In the thirty-fifth O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-sixth O site, O is bonded in a distorted bent 150 degrees geometry to three Rb and two Al atoms. In the thirty-seventh O site, O is bonded in a distorted bent 150 degrees geometry to two Rb and two Al atoms. In the thirty-eighth O site, O is bonded in a distorted linear geometry to one Rb and two Al atoms. In the thirty-ninth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb and two Al atoms. In the fortieth O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-first O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-second O site, O is bonded in a 4-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-third O site, O is bonded in a 2-coordinate geometry to two Rb, one Al, and one Si atom. In the forty-fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Rb, one Al, and one Si atom. In the forty-fifth O site, O is bonded in a 3-coord

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on P2Pb3O8 by Materials Project

Pb3(PO4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the second Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the third Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.99 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.94 Å. In the fifth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.98 Å. In the sixth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the seventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the eighth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the ninth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the tenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the eleventh Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the twelfth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.29–2.85 Å. In the thirteenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. In the fourteenth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.63–2.94 Å. In the fifteenth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.43–2.99 Å. In the sixteenth Pb2+ site, Pb2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Pb–O bond distances ranging from 2.56–2.98 Å. In the seventeenth Pb2+ site, Pb2+ is bonded to six O2- atoms to form distorted PbO6 pentagonal pyramids that share corners with four PbO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Pb–O bond distances ranging from 2.30–2.72 Å. There are ten inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 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 PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 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 PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 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 PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There is two shorter (1.56 Å) and two longer (1.57 Å) P–O bond length. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four PbO6 pentagonal pyramids and an edgeedge with one PbO6 pentagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–Pb bond length is 2.29 Å. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the eighth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the tenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. The O–Pb bond length is 2.58 Å. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.56 Å. In the twenty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the thirty-ninth O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted single-bond geometry to two Pb2+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a distorted single-bond geometry to three Pb2+ and one P5+ atom. The O–Pb bond length is 2.85 Å. In the forty-third O2- site, O2- is bonded in a 1-coordinate geometry to two Pb2+ and one P5+ atom. The O–P bond length is 1.57 Å. In the forty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Pb2+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a dis

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8Mn7Cr(PO4)12 by Materials Project

Li8CrMn7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the third Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the fourth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.98 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with four PO4 tetrahedra, an edgeedge with one CrO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. Cr4+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Cr–O bond distances ranging from 1.95–2.05 Å. There are seven inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ 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 1.89–2.03 Å. In the second Mn+3.43+ site, Mn+3.43+ 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 1.90–2.06 Å. In the third Mn+3.43+ site, Mn+3.43+ 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 1.91–2.07 Å. In the fourth Mn+3.43+ site, Mn+3.43+ 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 1.90–2.09 Å. In the fifth Mn+3.43+ site, Mn+3.43+ 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 1.89–2.07 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.90–2.05 Å. In the seventh Mn+3.43+ site, Mn+3.43+ 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 1.91–2.07 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. 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 and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 29–35°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–35°. There is two shorter (1.54 Å) and two longer (1.55 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the 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 13–43°. 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 a cornercorner with one CrO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. 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 bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.43+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Cr4+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr4+, and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Mn+3.43+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Cr4+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.43+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.43+, a

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Mn7(PO4)12 by Materials Project

Li9Mn7(PO4)12 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.00 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the third Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–1.97 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 MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.01 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.00 Å. In the ninth Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.87–2.05 Å. There are seven inequivalent Mn+3.86+ sites. In the first Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.88–2.04 Å. In the second Mn+3.86+ site, Mn+3.86+ 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 1.90–2.03 Å. In the third Mn+3.86+ site, Mn+3.86+ 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 1.92–2.08 Å. In the fourth Mn+3.86+ site, Mn+3.86+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the fifth Mn+3.86+ site, Mn+3.86+ 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 1.86–2.04 Å. In the sixth Mn+3.86+ site, Mn+3.86+ 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 1.91–2.00 Å. In the seventh Mn+3.86+ site, Mn+3.86+ 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 1.90–2.04 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 12–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 14–45°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the fourth 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 13–43°. There is one shorter (1.53 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 a cornercorner with one LiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 15–45°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 13–45°. There are a spread of P–O bond distances ranging from 1.48–1.58 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–45°. There are a spread of P–O bond distances ranging from 1.50–1.57 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 12–43°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with three MnO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 28–38°. There are a spread of P–O bond distances ranging from 1.48–1.58 Å. In the tenth 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 28–36°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There is two shorter (1.53 Å) and two longer (1.56 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra and corners with three MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–37°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.86+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.86+ and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a linear geometry to one Mn+3.86+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a linear geometry to one Mn+3.86+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a linear geometry to one Mn+3.86+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a linear geometry to one Mn+3.86+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.86+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.86+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.86+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn+3.86+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.86+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a linear geometry to one Mn+3.86+ and one P5+ atom. In the forty-second O2- site, O2- is bonded in a linear geometry to one Mn+3.86+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86+, and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn+3.86

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3V3P8O29 by Materials Project

Li3V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 68–71°. There are a spread of Li–O bond distances ranging from 1.93–2.29 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 1.91–2.37 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 1.94–2.35 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.32 Å. In the fifth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.76 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.72 Å. There are six inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.03 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.98 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.90 Å. In the fourth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.03 Å. In the fifth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–2.04 Å. In the sixth V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.97 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–43°. There are a spread of P–O bond distances ranging from 1.47–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 25–27°. There is one shorter (1.48 Å) and three longer (1.58 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 three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.49–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–41°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of P–O bond distances ranging from 1.47–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–44°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 22–23°. There are a spread of P–O bond distances ranging from 1.47–1.58 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.48–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–37°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–36°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V5+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two P5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to one Li1+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V5+, and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V5+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-third O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V5+ and one P5+ atom. In the forty-sixth

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.12–3.21 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.19 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.20 Å. There are fifteen inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.99 Å. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is five shorter (1.94 Å) and one longer (1.95 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is three shorter (1.93 Å) and three longer (1.95 Å) W–O bond length. In the seventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–31°. There are a spread of W–O bond distances ranging from 1.91–1.98 Å. In the eighth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.92–1.98 Å. In the ninth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. In the tenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the eleventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.92–1.96 Å. In the twelfth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There are a spread of W–O bond distances ranging from 1.94–1.98 Å. In the thirteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.98 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5La10Mn14(NiO24)2 by Materials Project

Ca5La10Mn14(NiO24)2 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.42–2.74 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.75 Å. In the third Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.72 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.76 Å. There are ten inequivalent La3+ sites. In the first 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 2.47–2.75 Å. In the second 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 2.43–2.69 Å. In the third La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.45–2.92 Å. In the fourth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.91 Å. In the fifth La3+ site, La3+ is bonded in a 12-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.82 Å. In the sixth 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 2.41–2.78 Å. In the seventh 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 2.44–2.81 Å. In the eighth 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 2.44–2.92 Å. In the ninth La3+ site, La3+ is bonded in a 10-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.76 Å. In the tenth La3+ site, La3+ is bonded in a 12-coordinate geometry to twelve O2- atoms. There are a spread of La–O bond distances ranging from 2.44–3.09 Å. There are fourteen inequivalent Mn+3.43+ sites. In the first Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the second Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–25°. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the third Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–22°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the fourth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–24°. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the fifth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. In the sixth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the seventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–25°. There are a spread of Mn–O bond distances ranging from 1.85–2.02 Å. In the eighth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 16–22°. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the ninth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–22°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. In the tenth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–24°. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the eleventh Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the twelfth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 19–27°. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the thirteenth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 11–22°. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the fourteenth Mn+3.43+ site, Mn+3.43+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent NiO6 octahedra and corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 20–23°. There are a spread of Mn–O bond distances ranging from 1.92–1.99 Å. There are two inequivalent Ni4+ sites. In the first Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 10–22°. There are a spread of Ni–O bond distances ranging from 2.02–2.05 Å. In the second Ni4+ site, Ni4+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 18–23°. There are a spread of Ni–O bond distances ranging from 2.02–2.05 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+, one Mn+3.43+, and one Ni4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to three La3+, one Mn+3.43+, and one Ni4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Ni4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn+3.43+ atoms. In the thirty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one La3+, and two Mn+3.43+ atoms. In the thirty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Ni4+ atom. In the fortieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn+3.43+, and one Ni4+ atom. In the forty-first O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the forty-second O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn+3.43+ atoms. In the forty-third O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the forty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn+3.43+ atoms. In the forty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn+3.43+, and one N

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K(WO3)3 by Materials Project

K(WO3)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.15 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.12–3.21 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.11–3.19 Å. In the fourth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.10–3.17 Å. In the fifth K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 3.13–3.20 Å. There are fifteen inequivalent W+5.67+ sites. In the first W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the second W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the third W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the fifth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is two shorter (1.94 Å) and four longer (1.95 Å) W–O bond length. In the sixth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.95 Å. In the seventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the eighth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.92–1.97 Å. In the ninth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.94–1.97 Å. In the tenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 2–32°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the eleventh W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–31°. There are a spread of W–O bond distances ranging from 1.93–1.96 Å. In the twelfth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–31°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. In the thirteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fourteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 1–32°. There are a spread of W–O bond distances ranging from 1.93–1.97 Å. In the fifteenth W+5.67+ site, W+5.67+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 0–32°. There is four shorter (1.94 Å) and two longer (1.96 Å) W–O bond length. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the seventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eleventh O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twelfth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the sixteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the nineteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the twenty-eighth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the twenty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the thirty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the fortieth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one K1+ and two W+5.67+ atoms. In the forty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na3Fe(SO5)3 by Materials Project

Na3Fe(SO5)3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are nine inequivalent Na sites. In the first Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.81 Å. In the third Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.81 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the fifth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.87 Å. In the sixth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.88 Å. In the seventh Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.85 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.84 Å. In the ninth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.85 Å. There are four inequivalent Fe sites. In the first Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. In the second Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. All Fe–O bond lengths are 2.03 Å. In the third Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.01 Å) and three longer (2.02 Å) Fe–O bond lengths. In the fourth Fe site, Fe is bonded to six O atoms to form FeO6 octahedra that share corners with six SO4 tetrahedra. There are three shorter (2.03 Å) and three longer (2.05 Å) Fe–O bond lengths. There are nine inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of S–O bond distances ranging from 1.46–1.54 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 40–49°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–50°. There are a spread of S–O bond distances ranging from 1.46–1.53 Å. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of S–O bond distances ranging from 1.47–1.53 Å. There are forty-five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one S atom. In the third O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one S atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Fe, and one S atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the sixth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the ninth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the tenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eleventh O site, O is bonded in a single-bond geometry to one S atom. In the twelfth O site, O is bonded in a single-bond geometry to one S atom. In the thirteenth O site, O is bonded in a single-bond geometry to one S atom. In the fourteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one S atom. In the fifteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one S atom. In the sixteenth O site, O is bonded in a trigonal planar geometry to one Na, one Fe, and one S atom. In the seventeenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the nineteenth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the twentieth O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and one S atom. In the twenty-first O site, O is bonded in a 2-coordinate geometry to two equivalent Na and one S atom. In the twenty-second O site, O is bonded in a distorted bent 150 degrees geometry to two equivalent Na and one S atom. In the twenty-third O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the twenty-fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the twenty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the twenty-sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one S atom. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one S atom. In the twenty-eighth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Fe, and one S atom. In the twenty-ninth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirtieth O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to one Fe and one S atom. In the thirty-second O site, O is bonded in a 2-coordinate geometry to two Na and one S atom. In the thirty-third O site, O is bonded in a 2-coordinate geometry to two Na and one S atom. In the thirty-fourth O site, O is bonded in a 2-coordinate geometry to two Na and one S atom. In the thirty-fifth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the thirty-sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the thirty-seventh O site, O is bonded in a distorted trigonal non-coplanar geometry to two Na and one S atom. In the thirty-eighth O site, O is bonded in a water-like geometry to two Na atoms. In the thirty-ninth O site, O is bonded in a water-like geometry to two Na atoms. In the fortieth O site, O is bonded in a water-like geometry to two Na atoms. In the forty-first O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-second O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-third O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-fourth O site, O is bonded in a bent 120 degrees geometry to two Na atoms. In the forty-fifth O site, O is bonded in a bent 120 degrees geometry to two Na atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2V16Mo2O45 by Materials Project

Na2V16Mo2O45 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.39–2.86 Å. In the second Na1+ site, Na1+ is bonded in a distorted pentagonal bipyramidal geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.80 Å. There are sixteen inequivalent V5+ sites. In the first V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.02 Å. In the second V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.00 Å. In the third V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–1.99 Å. In the fourth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.00 Å. In the fifth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.01 Å. In the sixth V5+ site, V5+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.02 Å. In the seventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.30 Å. In the eighth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.63–2.33 Å. In the ninth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.39 Å. In the tenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.34 Å. In the eleventh V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.28 Å. In the twelfth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.61–2.35 Å. In the thirteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.65–2.26 Å. In the fourteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.33 Å. In the fifteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.62–2.35 Å. In the sixteenth V5+ site, V5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.64–2.34 Å. There are two inequivalent Mo4+ sites. In the first Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.25 Å. In the second Mo4+ site, Mo4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Mo–O bond distances ranging from 1.72–2.28 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the fifth O2- site, O2- is bonded in a single-bond geometry to one Mo4+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one V5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to four V5+ atoms. In the tenth O2- site, O2- is bonded in a distorted tetrahedral geometry to three V5+ and one Mo4+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to four V5+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three V5+ and one Mo4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Na1+ and one V5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the nineteenth O2- site, O2- is bonded in a linear geometry to two V5+ atoms. In the twentieth O2- site, O2- is bonded in a linear geometry to one V5+ and one Mo4+ atom. In the twenty-first O2- site, O2- is bonded in a linear geometry to one V5+ and one Mo4+ atom. In the twenty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted T-shaped geometry to three V5+ atoms. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three V5+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to three V5+ atoms. In the thirty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V5+ and one Mo4+ atom. In the thirty-second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one V5+ and two Mo4+ atoms. In the thirty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two V5+ and one Mo4+ atom. In the thirty-fourth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the thirty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+ and one V5+ atom. In the thirty-sixth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the thirty-eighth O2- site, O2- is bonded in a distorted single-bond geometry to one Na1+ and one V5+ atom. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one V5+ atom. In the fortieth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the forty-first O2- site, O2- is bonded in a trigonal planar geometry to three V5+ atoms. In the forty-second O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms. In the forty-third O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Mo4+ atom. In the forty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to two V5+ and one Mo4+ atom. In the forty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to three V5+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La14Zn45Si by Materials Project

La14Zn45Si crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are fourteen inequivalent La sites. In the first La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.14–3.49 Å. In the second La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.51 Å. In the third La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.16–3.53 Å. In the fourth La site, La is bonded in a 10-coordinate geometry to seventeen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.15–3.50 Å. In the fifth La site, La is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.08–3.63 Å. In the sixth La site, La is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.10–3.63 Å. In the seventh La site, La is bonded in a 5-coordinate geometry to thirteen Zn and two equivalent Si atoms. There are a spread of La–Zn bond distances ranging from 3.08–3.67 Å. Both La–Si bond lengths are 3.23 Å. In the eighth La site, La is bonded in a 5-coordinate geometry to fifteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.12–3.62 Å. In the ninth La site, La is bonded in a 4-coordinate geometry to twelve Zn and two equivalent Si atoms. There are a spread of La–Zn bond distances ranging from 3.08–3.59 Å. Both La–Si bond lengths are 3.27 Å. In the tenth La site, La is bonded in a 6-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.11–3.56 Å. In the eleventh La site, La is bonded in a 10-coordinate geometry to twelve Zn and two equivalent Si atoms. There are a spread of La–Zn bond distances ranging from 3.19–3.40 Å. Both La–Si bond lengths are 3.25 Å. In the twelfth La site, La is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.41 Å. In the thirteenth La site, La is bonded in a 12-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.18–3.42 Å. In the fourteenth La site, La is bonded in a 11-coordinate geometry to fourteen Zn atoms. There are a spread of La–Zn bond distances ranging from 3.19–3.43 Å. There are forty-five inequivalent Zn sites. In the first Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.84 Å. In the second Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.84 Å. In the third Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.55–2.85 Å. In the fourth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.86 Å. In the fifth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the sixth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.58–2.97 Å. In the seventh Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.96 Å. In the eighth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.57–2.97 Å. In the ninth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.87 Å. In the tenth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.87 Å. In the eleventh Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.60–2.85 Å. In the twelfth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.59–2.84 Å. In the thirteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the fourteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the fifteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the sixteenth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. There are a spread of Zn–Zn bond distances ranging from 2.61–2.90 Å. In the seventeenth Zn site, Zn is bonded in a 1-coordinate geometry to five La, four Zn, and one Si atom. The Zn–Zn bond length is 2.64 Å. The Zn–Si bond length is 2.58 Å. In the eighteenth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the nineteenth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are one shorter (2.61 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the twentieth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. There are one shorter (2.60 Å) and one longer (2.63 Å) Zn–Zn bond lengths. In the twenty-first Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 2.99 Å. In the twenty-second Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 3.00 Å. In the twenty-third Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 2.98 Å. In the twenty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. Both Zn–Zn bond lengths are 3.01 Å. In the twenty-fifth Zn site, Zn is bonded to five La and seven Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa5Zn7 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the twenty-sixth Zn site, Zn is bonded to five La and seven Zn atoms to form a mixture of distorted edge, face, and corner-sharing ZnLa5Zn7 cuboctahedra. There are one shorter (2.56 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the twenty-seventh Zn site, Zn is bonded in a distorted single-bond geometry to five La, six Zn, and one Si atom. The Zn–Zn bond length is 2.65 Å. The Zn–Si bond length is 2.54 Å. In the twenty-eighth Zn site, Zn is bonded to five La and seven Zn atoms to form distorted ZnLa5Zn7 cuboctahedra that share corners with six ZnLa4Zn8 cuboctahedra, an edgeedge with one ZnLa4Zn8 cuboctahedra, and faces with two equivalent ZnLa5Zn7 cuboctahedra. There are one shorter (2.53 Å) and one longer (2.65 Å) Zn–Zn bond lengths. In the twenty-ninth Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with five ZnLa5Zn7 cuboctahedra, an edgeedge with one ZnLa5Zn7 cuboctahedra, and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the thirtieth Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with five ZnLa5Zn7 cuboctahedra, an edgeedge with one ZnLa5Zn7 cuboctahedra, and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.91 Å) Zn–Zn bond lengths. In the thirty-first Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with four ZnLa5Zn7 cuboctahedra and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.90 Å) Zn–Zn bond lengths. In the thirty-second Zn site, Zn is bonded to four La and eight Zn atoms to form distorted ZnLa4Zn8 cuboctahedra that share corners with six ZnLa5Zn7 cuboctahedra, an edgeedge with one ZnLa5Zn7 cuboctahedra, and faces with five ZnLa4Zn8 cuboctahedra. There are two shorter (2.89 Å) and two longer (2.92 Å) Zn–Zn bond lengths. In the thirty-third Zn site, Zn is bonded in a 1-coordinate geometry to five La, four Zn, and one Si atom. The Zn–Si bond length is 2.56 Å. In the thirty-fourth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. The Zn–Zn bond length is 2.56 Å. In the thirty-fifth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. The Zn–Zn bond length is 2.57 Å. In the thirty-sixth Zn site, Zn is bonded in a 10-coordinate geometry to five La and five Zn atoms. The Zn–Zn bond length is 2.58 Å. In the thirty-seventh Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.71 Å. In the thirty-eighth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.71 Å. In the thirty-ninth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.72 Å. In the fortieth Zn site, Zn is bonded in a 10-coordinate geometry to four La and six Zn atoms. The Zn–Zn bond length is 2.72 Å. In the forty-first Zn site, Zn is bonded to four La and eight Zn atoms to form ZnLa4Zn8 cuboctahedra that share corners with four ZnLa5Zn7 cuboctahedra and faces with six ZnLa4Zn8 cuboctahedra. In the forty-second Zn site, Zn is bonded to four La and eight Zn atoms to form ZnLa4Zn8 cuboctahedra that share corners with two equivalent ZnLa5Zn7 cuboctahedra and faces with six ZnLa4Zn8 cuboctahedra. In the forty-third Zn site, Zn is bonded in a 9-coordinate geometry to six La and three Zn atoms. In the forty-fourth Zn site, Zn is bonded in a 9-coordinate geometry to six La and three Zn atoms. In the forty-fifth Zn site, Zn is bonded in a 9-coordinate geometry to six La and three Zn atoms. Si is bonded in a 3-coordinate geometry to six La and three Zn atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on GdCO4 by Materials Project

GdCO4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are nine inequivalent Gd sites. In the first Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.37–2.61 Å. In the second Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.61 Å. In the third Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.61 Å. In the fourth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.60 Å. In the fifth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.60 Å. In the sixth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.38–2.59 Å. In the seventh Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.36–2.57 Å. In the eighth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.57 Å. In the ninth Gd site, Gd is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Gd–O bond distances ranging from 2.35–2.57 Å. There are twelve inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the second C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the third C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fourth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the fifth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the sixth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the seventh C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.29 Å. In the eighth C site, C is bonded in a trigonal planar geometry to three O atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the ninth C site, C is bonded in a trigonal planar geometry to three O atoms. All C–O bond lengths are 1.30 Å. In the tenth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the eleventh C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. In the twelfth C site, C is bonded in a trigonal planar geometry to three O atoms. There is two shorter (1.29 Å) and one longer (1.30 Å) C–O bond length. There are forty-five inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the third O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the fourth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.29 Å. In the sixth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the eighth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the eleventh O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the twelfth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirteenth O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the fourteenth O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the fifteenth O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the sixteenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the seventeenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the eighteenth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.29 Å. In the nineteenth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.29 Å. In the twentieth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.29 Å. In the twenty-first O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the twenty-third O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.30 Å. In the twenty-fourth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.30 Å. In the twenty-fifth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the twenty-sixth O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the twenty-seventh O site, O is bonded in a distorted single-bond geometry to two equivalent Gd and one C atom. In the twenty-eighth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the twenty-ninth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirtieth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.30 Å. In the thirty-first O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the thirty-second O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. The O–C bond length is 1.30 Å. In the thirty-third O site, O is bonded in a single-bond geometry to two equivalent Gd and one C atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirty-fifth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. The O–C bond length is 1.29 Å. In the thirty-sixth O site, O is bonded in a distorted single-bond geometry to two Gd and one C atom. In the thirty-seventh O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the thirty-eighth O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the thirty-ninth O site, O is bonded in a trigonal planar geometry to three Gd atoms. In the fortieth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-first O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-second O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-third O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-fourth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms. In the forty-fifth O site, O is bonded in a trigonal non-coplanar geometry to three Gd atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Ti4C16O45 by Materials Project

K8Ti4C16O45 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.71–3.41 Å. In the second K site, K is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of K–O bond distances ranging from 2.74–3.39 Å. In the third K site, K is bonded in a distorted hexagonal bipyramidal geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.63–3.25 Å. In the fourth K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.73–3.01 Å. In the fifth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.73–2.87 Å. In the sixth K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.81–3.16 Å. In the seventh K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.79–3.22 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.76–2.92 Å. There are four inequivalent Ti sites. In the first Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Ti–O bond distances ranging from 1.82–2.17 Å. In the second Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.81–2.19 Å. In the third Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 21–34°. There are a spread of Ti–O bond distances ranging from 1.80–2.21 Å. In the fourth Ti site, Ti is bonded to six O atoms to form distorted corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Ti–O bond distances ranging from 1.81–2.21 Å. There are sixteen inequivalent C sites. In the first C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the second C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the third C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fourth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the fifth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.25 Å) and one longer (1.28 Å) C–O bond length. In the sixth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.28 Å) C–O bond length. In the seventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the eighth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the ninth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the tenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the eleventh C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the twelfth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. In the thirteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.30 Å) C–O bond length. In the fourteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.31 Å) C–O bond length. In the fifteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.23 Å) and one longer (1.30 Å) C–O bond length. In the sixteenth C site, C is bonded in a distorted bent 120 degrees geometry to two O atoms. There is one shorter (1.24 Å) and one longer (1.29 Å) C–O bond length. There are forty-five inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two K and one C atom. In the second O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the third O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the fifth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the sixth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the seventh O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the eighth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the ninth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the tenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the eleventh O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the twelfth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the thirteenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fourteenth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to two K and one O atom. The O–O bond length is 1.23 Å. In the sixteenth O site, O is bonded in a water-like geometry to two K atoms. In the seventeenth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the eighteenth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the nineteenth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twentieth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the twenty-first O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twenty-second O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the twenty-third O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the twenty-fourth O site, O is bonded in a bent 120 degrees geometry to one Ti and one C atom. In the twenty-fifth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-sixth O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the twenty-seventh O site, O is bonded in a distorted trigonal planar geometry to one K, one Ti, and one C atom. In the twenty-eighth O site, O is bonded in a 3-coordinate geometry to one K, one Ti, and one C atom. In the twenty-ninth O site, O is bonded in an L-shaped geometry to two K atoms. In the thirtieth O site, O is bonded in a bent 120 degrees geometry to two K atoms. In the thirty-first O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirty-second O site, O is bonded in a bent 150 degrees geometry to two Ti atoms. In the thirty-third O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the thirty-fourth O site, O is bonded in a distorted single-bond geometry to three K and one C atom. In the thirty-fifth O site, O is bonded in a distorted L-shaped geometry to two K atoms. In the thirty-sixth O site, O is bonded in a water-like geometry to two K atoms. In the thirty-seventh O site, O is bonded in a distorted bent 120 degrees geometry to one Ti and one C atom. In the thirty-eighth O site, O is bonded in a distorted trigonal planar geometry to one K, one Ti, and one C atom. In the thirty-ninth O site, O is bonded in a distorted single-bond geometry to two K and one C atom. In the fortieth O site, O is bonded in a distorted trigonal planar geometry to two K and one C atom. In the forty-first O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one C atom. In the forty-second O site, O is bonded in a 2-coordinate geometry to one K, one Ti, and one C atom. In the forty-third O site, O is bonded in a 1-coordinate geometry to one K and one O atom. In the forty-fourth O site, O is bonded in a single-bond geometry to one K and one O atom. The O–O bond length is 1.23 Å. In the forty-fifth O site, O is bonded in a single-bond geometry to one K and one O atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on W17O47 by Materials Project

W17O47 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of one hydrogen peroxide molecule and one W17O45 framework. In the W17O45 framework, there are seventeen inequivalent W+5.53+ sites. In the first W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one WO6 octahedra, and an edgeedge with one WO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 10°. There are a spread of W–O bond distances ranging from 1.83–2.09 Å. In the second W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 5–25°. There are a spread of W–O bond distances ranging from 1.92–2.20 Å. In the third W+5.53+ site, W+5.53+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.85–2.06 Å. In the fourth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one WO5 square pyramid, a cornercorner with one WO5 trigonal bipyramid, and an edgeedge with one WO6 octahedra. The corner-sharing octahedra tilt angles range from 3–31°. There are a spread of W–O bond distances ranging from 1.93–2.10 Å. In the fifth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 8–33°. There are a spread of W–O bond distances ranging from 1.91–2.16 Å. In the sixth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–32°. There are a spread of W–O bond distances ranging from 1.92–2.11 Å. In the seventh W+5.53+ site, W+5.53+ is bonded in a pentagonal planar geometry to five O2- atoms. There are a spread of W–O bond distances ranging from 2.00–2.34 Å. In the eighth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form WO6 octahedra that share corners with three WO6 octahedra, a cornercorner with one WO5 trigonal bipyramid, and edges with two WO6 octahedra. The corner-sharing octahedra tilt angles range from 4–33°. There are a spread of W–O bond distances ranging from 1.86–2.14 Å. In the ninth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form distorted corner-sharing WO5 square pyramids. There are a spread of W–O bond distances ranging from 1.96–2.27 Å. In the tenth W+5.53+ site, W+5.53+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.72–2.41 Å. In the eleventh W+5.53+ site, W+5.53+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of W–O bond distances ranging from 1.90–2.42 Å. In the twelfth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form a mixture of corner and edge-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 6–25°. There are a spread of W–O bond distances ranging from 1.91–2.09 Å. In the thirteenth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share a cornercorner with one WO6 octahedra, corners with two equivalent WO5 trigonal bipyramids, and an edgeedge with one WO6 octahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of W–O bond distances ranging from 1.92–2.16 Å. In the fourteenth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form WO5 square pyramids that share a cornercorner with one WO6 octahedra and corners with three WO5 square pyramids. The corner-sharing octahedral tilt angles are 28°. There are a spread of W–O bond distances ranging from 1.79–1.97 Å. In the fifteenth W+5.53+ site, W+5.53+ is bonded to five O2- atoms to form WO5 trigonal bipyramids that share corners with two WO6 octahedra and corners with two equivalent WO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 48–58°. There are a spread of W–O bond distances ranging from 1.73–2.00 Å. In the sixteenth W+5.53+ site, W+5.53+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 7–32°. There are a spread of W–O bond distances ranging from 1.92–2.12 Å. In the seventeenth W+5.53+ site, W+5.53+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of W–O bond distances ranging from 1.86–2.16 Å. There are forty-five inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to two W+5.53+ atoms. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.40 Å. In the fourth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to three W+5.53+ atoms. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the eighth O2- site, O2- is bonded in a linear geometry to two W+5.53+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two W+5.53+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to three W+5.53+ atoms. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the thirteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fourteenth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the fifteenth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the sixteenth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the eighteenth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two W+5.53+ atoms. In the twenty-second O2- site, O2- is bonded in a distorted water-like geometry to two W+5.53+ atoms. In the twenty-third O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the twenty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.30 Å. In the twenty-eighth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the twenty-ninth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the thirtieth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one W+5.53+ and one O2- atom. The O–O bond length is 1.31 Å. In the thirty-first O2- site, O2- is bonded in a 3-coordinate geometry to three W+5.53+ atoms. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one W+5.53+ and one O2- atom. In the thirty-third O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the thirty-fourth O2- site, O2- is bonded in a T-shaped geometry to three W+5.53+ atoms. In the thirty-fifth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the thirty-sixth O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the thirty-seventh O2- site, O2- is bonded in a T-shaped geometry to three W+5.53+ atoms. In the thirty-eighth O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the thirty-ninth O2- site, O2- is bonded in a single-bond geometry to one O2- atom. In the fortieth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent W+5.53+ atoms. In the forty-first O2- site, O2- is bonded in a water-like geometry to two W+5.53+ atoms. In the forty-second O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the forty-third O2- site, O2- is bonded in a linear geometry to two equivalent W+5.53+ atoms. In the forty-fourth O2- site, O2- is bonded in a distorted T-shaped geometry to three W+5.53+ atoms. In the forty-fifth O2- site, O2- is bonded in a single-bond geometry to one W+5.53+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Sb3(PO4)4 by Materials Project

Li3Sb3(PO4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.02 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 1.93–2.13 Å. In the third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.50 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 77°. There are a spread of Li–O bond distances ranging from 1.92–1.99 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.13 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 78°. There are a spread of Li–O bond distances ranging from 1.93–2.03 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.30 Å. In the eighth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.74 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SbO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 67°. There are a spread of Li–O bond distances ranging from 1.93–1.99 Å. There are nine inequivalent Sb3+ sites. In the first Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.87 Å. In the second Sb3+ site, Sb3+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Sb–O bond distances ranging from 2.07–2.69 Å. In the third Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.14–2.79 Å. In the fourth Sb3+ site, Sb3+ is bonded to six O2- atoms to form distorted SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.11–2.72 Å. In the fifth Sb3+ site, Sb3+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Sb–O bond distances ranging from 2.01–2.14 Å. In the sixth Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.04–2.38 Å. In the seventh Sb3+ site, Sb3+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Sb–O bond distances ranging from 2.06–2.30 Å. In the eighth Sb3+ site, Sb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sb–O bond distances ranging from 2.02–2.78 Å. In the ninth Sb3+ site, Sb3+ is bonded to six O2- atoms to form SbO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Sb–O bond distances ranging from 2.19–2.54 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–56°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–65°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 28–68°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–44°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra. The corner-sharing octahedral tilt angles are 31°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two SbO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of P–O bond distances ranging from 1.51–1.59 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to two Sb3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted water-like geometry to two Sb3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Sb3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the thirty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Sb3+ and one P5+ atom. In the thirty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Sb3+ and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Sb3+ and one P5+ atom. In the thirty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Sb3+, and one P5+ atom. In the fortieth O2- site, O2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the forty-first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-second O2- site, O2- is bonded in a 2-coordinate geometry to two Sb3+ and one P5+ atom. In the forty-third O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, one Sb3+, and one P5+ atom. In the forty-fourth O2- site, O2- is bonded in a 1-coordinat

36 MATERIALS SCIENCE↗