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DOE OSTI2020

Materials Data on Ca8Cr(PO4)7 by Materials Project

Ca8Cr(PO4)7 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are eight 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 2.36–2.68 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 2.31–2.65 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 2.29–2.78 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 2.37–2.70 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 2.41–2.65 Å. In the sixth 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 2.34–2.77 Å. In the seventh 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 2.33–2.66 Å. In the eighth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.41–2.97 Å. Cr5+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 2.03–2.06 Å. There are seven 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. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of P–O bond distances ranging from 1.53–1.59 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. The corner-sharing octahedral tilt angles are 43°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded in a tetrahedral geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ca2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted single-bond geometry to two Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Cr5+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Be4B4O11 by Materials Project

Na2Be4B4O11 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.74 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.84 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 2.28–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.96 Å. In the fifth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.89 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.60 Å. In the seventh Na1+ site, Na1+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.83 Å. In the eighth 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 2.37–2.91 Å. In the ninth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.82 Å. In the tenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are one shorter (2.25 Å) and two longer (2.26 Å) Na–O bond lengths. In the eleventh 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 2.35–3.01 Å. In the twelfth Na1+ site, Na1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the thirteenth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.09 Å. In the fourteenth 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 2.21–2.71 Å. In the fifteenth 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 2.35–3.00 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.28 Å. There are thirty-two inequivalent Be2+ sites. In the first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.69 Å. In the third Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the fourth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the fifth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.58–1.67 Å. In the sixth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the seventh Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the eighth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.66 Å) Be–O bond length. In the ninth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. In the tenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. In the eleventh Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the twelfth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the thirteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.67 Å. In the fourteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.65 Å. In the fifteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. In the sixteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the seventeenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the eighteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.68 Å. In the nineteenth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the twentieth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.67 Å. In the twenty-first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There is one shorter (1.61 Å) and three longer (1.67 Å) Be–O bond length. In the twenty-second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the twenty-third Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the twenty-fourth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.71 Å. In the twenty-fifth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.69 Å. In the twenty-sixth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.59–1.67 Å. In the twenty-seventh Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the twenty-eighth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.62–1.67 Å. In the twenty-ninth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.68 Å. In the thirtieth Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.60–1.69 Å. In the thirty-first Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.68 Å. In the thirty-second Be2+ site, Be2+ is bonded to four O2- atoms to form corner-sharing BeO4 tetrahedra. There are a spread of Be–O bond distances ranging from 1.61–1.66 Å. There are thirty-two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.37–1.41 Å. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the thirteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.40 Å) B–O bond length. In the fourteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the fifteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the sixteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the seventeenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the eighteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.38 Å. In the nineteenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.41 Å. In the twentieth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.39 Å) B–O bond length. In the twenty-first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the twenty-second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.42 Å. In the twenty-third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.38 Å) and one longer (1.39 Å) B–O bond length. In the twenty-fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.41 Å) B–O bond length. In the twenty-fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances rangi

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ce2B12Br2O27 by Materials Project

Ce2B12O27Br2 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are two inequivalent Ce4+ sites. In the first Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.09–2.80 Å. In the second Ce4+ site, Ce4+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ce–O bond distances ranging from 2.02–2.75 Å. There are twelve inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the second B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.53 Å. In the third B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.54 Å. In the fourth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.42–1.53 Å. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.39 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the seventh B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the eighth B3+ site, B3+ is bonded to four O2- atoms to form corner-sharing BO4 tetrahedra. There are a spread of B–O bond distances ranging from 1.43–1.51 Å. In the ninth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. In the tenth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. All B–O bond lengths are 1.37 Å. In the eleventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.36–1.38 Å. In the twelfth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.37 Å) and one longer (1.38 Å) B–O bond length. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the fifth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the sixth O2- site, O2- is bonded in a single-bond geometry to one B3+ atom. In the seventh O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one O2- atom. The O–O bond length is 2.15 Å. In the twelfth O2- site, O2- is bonded in a single-bond geometry to one Ce4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Ce4+ and one Br5+ atom. The O–Br bond length is 2.34 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one Br5+ atom. The O–Br bond length is 1.74 Å. In the seventeenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the eighteenth O2- site, O2- is bonded in a bent 120 degrees geometry to two B3+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Ce4+ and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the twenty-third O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the twenty-fourth O2- site, O2- is bonded in a trigonal planar geometry to three B3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Ce4+ and two B3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one O2- and one Br5+ atom. The O–Br bond length is 2.38 Å. There are two inequivalent Br5+ sites. In the first Br5+ site, Br5+ is bonded in a 1-coordinate geometry to two O2- atoms. In the second Br5+ site, Br5+ is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaMnPCO7 by Materials Project

NaMnCPO7 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 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.87 Å. In the second 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 2.26–2.90 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 2.24–2.72 Å. In the fourth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.23–2.66 Å. There are four inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.00 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.06 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.25 Å) and two longer (1.32 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.23–1.33 Å. There are four 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 35–47°. There are a spread of P–O bond distances ranging from 1.53–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn4+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a distorted T-shaped geometry to one Na1+, one Mn4+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Mn4+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one Mn4+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn4+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sn2Bi2O7 by Materials Project

Bi2Sn2O7 crystallizes in the trigonal P3_1 space group. The structure is three-dimensional. there are eight inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Sn–O bond distances ranging from 2.08–2.13 Å. In the second Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Sn–O bond distances ranging from 2.08–2.12 Å. In the third Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the fourth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are five shorter (2.08 Å) and one longer (2.09 Å) Sn–O bond lengths. In the fifth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Sn–O bond distances ranging from 2.09–2.12 Å. In the sixth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sn–O bond distances ranging from 2.07–2.11 Å. In the seventh Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of Sn–O bond distances ranging from 2.09–2.11 Å. In the eighth Sn4+ site, Sn4+ is bonded to six O2- atoms to form corner-sharing SnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are three shorter (2.08 Å) and three longer (2.09 Å) Sn–O bond lengths. There are eight inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.32–3.00 Å. In the second Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.04 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–3.08 Å. In the fourth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.29–3.08 Å. In the fifth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.33–2.97 Å. In the sixth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.30–2.46 Å. In the seventh Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to five O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.46 Å. In the eighth Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Bi–O bond distances ranging from 2.31–3.06 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the second O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the third O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fourth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the fifth O2- site, O2- is bonded to four Bi3+ atoms to form corner-sharing OBi4 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the ninth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and two Bi3+ atoms. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and two Bi3+ atoms. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and one Bi3+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and two Bi3+ atoms. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Sn4+ and one Bi3+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Sn4+ and one Bi3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Sn4+ and two Bi3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4Al3Cr(P2O7)4 by Materials Project

Na4CrAl3(P2O7)4 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 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.37–3.01 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–3.01 Å. In the third Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.99 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–3.03 Å. Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.06 Å. There are three inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–2.00 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.99 Å. In the third Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.87–1.96 Å. There are eight 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, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–48°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–52°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–48°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three AlO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–51°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 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, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CrO6 octahedra, corners with two AlO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Al3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Al3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3CoCu2(PO4)6 by Materials Project

Li4Mn3CoCu2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn2+, one Cu2+, and four O2- atoms. The Li–Mn bond length is 2.45 Å. The Li–Cu bond length is 2.33 Å. There are a spread of Li–O bond distances ranging from 1.64–2.20 Å. In the second Li1+ site, Li1+ is bonded in a 1-coordinate geometry to one Mn2+, one Cu2+, and four O2- atoms. The Li–Mn bond length is 2.44 Å. The Li–Cu bond length is 2.32 Å. There are a spread of Li–O bond distances ranging from 1.91–2.44 Å. In the third Li1+ site, Li1+ is bonded in a 1-coordinate geometry to two O2- atoms. There is one shorter (1.40 Å) and one longer (2.15 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded in a distorted single-bond geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.28–2.30 Å. There are three inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded in a distorted hexagonal bipyramidal geometry to one Li1+ and seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.15–2.77 Å. In the second Mn2+ site, Mn2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Mn–O bond distances ranging from 1.69–1.96 Å. In the third Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to one Li1+ and seven O2- atoms. There are a spread of Mn–O bond distances ranging from 2.11–2.91 Å. Co4+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Co–O bond distances ranging from 1.73–2.33 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded in a 8-coordinate geometry to two Li1+ and six O2- atoms. There are a spread of Cu–O bond distances ranging from 2.39–2.71 Å. In the second Cu2+ site, Cu2+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.68–1.99 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.23–1.97 Å. In the second P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.39–1.75 Å. In the third P5+ site, P5+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.68–2.16 Å. In the fourth P5+ site, P5+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of P–O bond distances ranging from 1.68–2.24 Å. In the fifth P5+ site, P5+ is bonded in a 2-coordinate geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.37–1.74 Å. In the sixth P5+ site, P5+ is bonded in a distorted L-shaped geometry to three O2- atoms. There are a spread of P–O bond distances ranging from 1.21–2.05 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Mn2+, one Cu2+, and one P5+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one Mn2+ and one P5+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Cu2+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Co4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Cu2+, one P5+, and one O2- atom. The O–O bond length is 1.55 Å. In the seventh O2- site, O2- is bonded in a distorted water-like geometry to one Mn2+, one Cu2+, one P5+, and one O2- atom. The O–O bond length is 1.58 Å. In the eighth O2- site, O2- is bonded in a single-bond geometry to one Li1+ and one Mn2+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+, one Cu2+, one P5+, and two O2- atoms. The O–O bond length is 1.43 Å. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, one P5+, and two O2- atoms. There is one shorter (1.45 Å) and one longer (1.68 Å) O–O bond length. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Co4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Co4+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one P5+, and two O2- atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Mn2+, one Cu2+, one P5+, and two O2- atoms. The O–O bond length is 1.56 Å. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Li1+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to two Li1+ and one Mn2+ atom. In the eighteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Co4+, one Cu2+, one P5+, and one O2- atom. In the nineteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Mn2+, one Cu2+, one P5+, and one O2- atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two Li1+ and one Cu2+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 7-coordinate geometry to one Li1+, one Mn2+, one Cu2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnFe7(BO3)8 by Materials Project

Li8MnFe7(BO3)8 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 to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent MnO5 trigonal bipyramids, corners with two FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four FeO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.30 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.26 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.27 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.25 Å. In the seventh Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.01–2.24 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Fe2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted corner-sharing OLiFe2B tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded to two Li1+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLi2FeB trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8MnFe7(BO3)8 by Materials Project

Li8MnFe7(BO3)8 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 to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are three shorter (1.95 Å) and one longer (2.06 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one MnO5 trigonal bipyramid, corners with three FeO5 trigonal bipyramids, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 trigonal pyramids that share corners with four FeO5 trigonal bipyramids, an edgeedge with one FeO5 trigonal bipyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Mn–O bond distances ranging from 2.08–2.42 Å. There are seven inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.02–2.36 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.43 Å. In the third Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.37 Å. In the fourth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.40 Å. In the fifth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.04–2.40 Å. In the sixth Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.42 Å. In the seventh Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two FeO5 trigonal bipyramids, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 2.03–2.40 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the third O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the eighth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the fourteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the eighteenth O2- site, O2- is bonded to one Li1+, two Fe2+, and one B3+ atom to form distorted edge-sharing OLiFe2B tetrahedra. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca3Cd5(P2O7)4 by Materials Project

Ca3Cd5(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–2.73 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.37–2.73 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.36–3.08 Å. There are five inequivalent Cd2+ sites. In the first Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the second Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.31–2.37 Å. In the third Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the fourth Cd2+ site, Cd2+ is bonded to six O2- atoms to form CdO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one CdO6 octahedra. There are a spread of Cd–O bond distances ranging from 2.30–2.37 Å. In the fifth Cd2+ site, Cd2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Cd–O bond distances ranging from 2.35–2.75 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–61°. There are a spread of P–O bond distances ranging from 1.53–1.64 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–61°. There are a spread of P–O bond distances ranging from 1.52–1.65 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CdO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–62°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Cd2+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to two Cd2+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Cd2+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Cd2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, one Cd2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Cd2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Cd2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Cd2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Cd2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Mn3Fe(BO3)4 by Materials Project

Li4Mn3Fe(BO3)4 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 to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.91–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.04 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, corners with three equivalent MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.90–2.05 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, a cornercorner with one MnO5 trigonal bipyramid, corners with three equivalent FeO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.95–2.06 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.07 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four MnO5 trigonal bipyramids, and an edgeedge with one MnO5 trigonal bipyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. There are six inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one MnO5 trigonal bipyramid, and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. In the fourth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two FeO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.29 Å. In the fifth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.10–2.27 Å. In the sixth Mn2+ site, Mn2+ is bonded to five O2- atoms to form MnO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.09–2.29 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.03–2.28 Å. In the second Fe2+ site, Fe2+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with four LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and edges with two MnO5 trigonal bipyramids. There are a spread of Fe–O bond distances ranging from 2.01–2.28 Å. There are eight inequivalent B3+ sites. In the first B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of B–O bond distances ranging from 1.38–1.40 Å. In the second B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the third B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is two shorter (1.39 Å) and one longer (1.40 Å) B–O bond length. In the fourth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the fifth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the sixth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. In the seventh B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.39 Å) and two longer (1.40 Å) B–O bond length. In the eighth B3+ site, B3+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.38 Å) and two longer (1.40 Å) B–O bond length. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Fe2+, and one B3+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Mn2+, and one B3+ atom. In the thirteenth O2- site, O2- is bonded to two Li1+, one Mn2+, and one B3+ atom to form distorted corner-sharing OLi2MnB trigonal pyramids. In the fourteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one B3+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one B3+ atom. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Mn2+, and one B3+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, one Mn2+, one Fe2+, and one B3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom. In the twenty-third O2- site, O2- is bonded to one Li1+, one Mn2+, one Fe2+, and one B3+ atom to form distorted corner-sharing OLiMnFeB tetrahedra. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Mn2+, and one B3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7V3P8O29 by Materials Project

Li7V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are fourteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.15 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 1.98–2.22 Å. In the third 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 68–69°. There are a spread of Li–O bond distances ranging from 1.87–2.24 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.16 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. 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 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.22 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.14 Å. In the tenth 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 68–69°. There are a spread of Li–O bond distances ranging from 1.86–2.24 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.15 Å. In the twelfth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.15 Å. In the thirteenth 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 1.94–2.49 Å. In the fourteenth 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 1.94–2.48 Å. There are six inequivalent V+3.67+ sites. In the first V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.08 Å. In the second V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra, corners with six PO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.05 Å. In the third V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.03 Å. In the fourth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–1.99 Å. In the fifth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.00 Å. In the sixth V+3.67+ site, V+3.67+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.03 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, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. 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 corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 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 37–44°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–49°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 44–48°. 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 VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of P–O bond distances ranging from 1.51–1.60 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 PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–43°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 25–35°. There are a spread of P–O bond distances ranging from 1.48–1.59 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–50°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–45°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.67+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.67+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+3.67+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.67+,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFe2(PO4)3 by Materials Project

MnFe2(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are three inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.90–2.34 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Mn–O bond distances ranging from 1.90–2.33 Å. In the third Mn3+ site, Mn3+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Mn–O bond distances ranging from 1.91–2.34 Å. There are five inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.94–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of Fe–O bond distances ranging from 1.93–2.19 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.17 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four equivalent MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 40–54°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 44–56°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four FeO6 octahedra and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There is two shorter (1.53 Å) and two longer (1.58 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 two MnO6 octahedra, corners with two FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the second O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the third O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+, one Fe3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn3+, one Fe3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn3+, one Fe3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn3+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Nb10Pb14O39 by Materials Project

Nb10Pb14O39 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra and edges with five PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 35–44°. There are a spread of Nb–O bond distances ranging from 1.97–2.08 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Nb–O bond distances ranging from 1.99–2.06 Å. In the third Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.14 Å. In the fourth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 28–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the fifth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with two PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 31–45°. There are a spread of Nb–O bond distances ranging from 1.95–2.11 Å. In the sixth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Nb–O bond distances ranging from 1.92–2.13 Å. In the seventh Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with four NbO6 octahedra and edges with two equivalent PbO8 hexagonal bipyramids. The corner-sharing octahedra tilt angles range from 30–48°. There are a spread of Nb–O bond distances ranging from 1.93–2.13 Å. In the eighth Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with six NbO6 octahedra, edges with two equivalent PbO8 hexagonal bipyramids, and edges with four PbO7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 39–44°. There are a spread of Nb–O bond distances ranging from 2.00–2.08 Å. There are ten inequivalent Pb2+ sites. In the first Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.20–2.88 Å. In the second Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.33–2.88 Å. In the third Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.02 Å. In the fourth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.24–3.13 Å. In the fifth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.79 Å. In the sixth Pb2+ site, Pb2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Pb–O bond distances ranging from 2.23–2.84 Å. In the seventh Pb2+ site, Pb2+ is bonded to eight O2- atoms to form distorted PbO8 hexagonal bipyramids that share edges with two equivalent PbO8 hexagonal bipyramids, edges with two PbO7 hexagonal pyramids, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.47–2.86 Å. In the eighth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share corners with three PbO7 hexagonal pyramids, edges with two equivalent PbO8 hexagonal bipyramids, an edgeedge with one PbO7 hexagonal pyramid, and edges with six NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.23–2.80 Å. In the ninth Pb2+ site, Pb2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Pb–O bond distances ranging from 2.35–3.09 Å. In the tenth Pb2+ site, Pb2+ is bonded to seven O2- atoms to form distorted PbO7 hexagonal pyramids that share edges with two equivalent PbO7 hexagonal pyramids and edges with four NbO6 octahedra. There are a spread of Pb–O bond distances ranging from 2.34–2.98 Å. There are twenty-seven inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the seventh O2- site, O2- is bonded to four Pb2+ atoms to form a mixture of corner and edge-sharing OPb4 tetrahedra. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the eleventh O2- site, O2- is bonded to four Pb2+ atoms to form distorted edge-sharing OPb4 tetrahedra. In the twelfth O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the thirteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Nb5+ and two Pb2+ atoms. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two Pb2+ atoms. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Nb5+ and three Pb2+ atoms. In the twentieth O2- site, O2- is bonded to four Pb2+ atoms to form corner-sharing OPb4 tetrahedra. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-fourth O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to two equivalent Nb5+ and two Pb2+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to two Nb5+ and two equivalent Pb2+ atoms. In the twenty-seventh O2- site, O2- is bonded to four Pb2+ atoms to form edge-sharing OPb4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4MnV3(P2O7)4 by Materials Project

Li4V3Mn(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.11 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are three shorter (2.01 Å) and one longer (2.09 Å) Li–O bond lengths. 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 2.00–2.06 Å. In the fourth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. There are three inequivalent V+3.33+ sites. In the first V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.07 Å. In the second V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.99–2.09 Å. In the third V+3.33+ site, V+3.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.98–2.10 Å. Mn2+ 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 1.94–2.15 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the second 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.53–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one VO6 octahedra, corners with two equivalent MnO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–50°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the seventh 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 PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent VO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the eleventh O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+3.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one V+3.33+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one V+3.33+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+3.33+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn2+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+3.33+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Fe2(P2O7)2 by Materials Project

Li3Fe2(P2O7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.56 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.40 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 1.86–2.74 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 74°. There are a spread of Li–O bond distances ranging from 1.89–2.00 Å. In the fifth Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the sixth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.24 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.17 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 69°. There are a spread of Li–O bond distances ranging from 1.91–2.00 Å. In the ninth 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 1.96–2.56 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two FeO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of Li–O bond distances ranging from 1.88–2.01 Å. In the eleventh Li1+ site, Li1+ is bonded in a distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.84–2.25 Å. In the twelfth 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 1.90–2.31 Å. There are eight inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO5 trigonal bipyramid. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to five O2- atoms to form FeO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.06–2.26 Å. In the third Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.10–2.48 Å. In the fourth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.13 Å. In the fifth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.34 Å. In the sixth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, an edgeedge with one FeO6 octahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.04–2.50 Å. In the seventh Fe+2.50+ site, Fe+2.50+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Fe–O bond distances ranging from 1.98–2.61 Å. In the eighth Fe+2.50+ site, Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.97–2.21 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 FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 45–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–56°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–54°. There are a spread of P–O bond distances ranging from 1.53–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–53°. There are a spread of P–O bond distances ranging from 1.53–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with two LiO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 50–57°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, and a cornercorner with one FeO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 39°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 33°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–56°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–48°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–48°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, a cornercorner with one PO4 tetrahedra, a cornercorner with one FeO5 trigonal bipyramid, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–53°. 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 FeO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–64°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. There are fifty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe+2.50+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to two Fe+2.50+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a bent 120 degrees geometry to one Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+, two Fe+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Fe+2.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-lik

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na4AlCr3(P2O7)4 by Materials Project

Na4Cr3Al(P2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–3.06 Å. In the second Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.65 Å. In the third 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 2.33–2.89 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.38–3.03 Å. There are three inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. In the second Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.96–2.05 Å. In the third Cr3+ site, Cr3+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Cr–O bond distances ranging from 1.98–2.08 Å. Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.88–1.98 Å. There are eight inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 34–55°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 33–53°. There are a spread of P–O bond distances ranging from 1.52–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–54°. There are a spread of P–O bond distances ranging from 1.52–1.64 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CrO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–47°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one AlO6 octahedra, corners with two CrO6 octahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the second O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two P5+ atoms. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two P5+ atoms. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+, one Cr3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Cr3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Cr3+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Al3+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Cr3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Al3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y3HoFe4(Ge2O7)4 by Materials Project

HoY3Fe4(Ge2O7)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. Ho3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ho–O bond distances ranging from 2.22–2.46 Å. There are three inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. In the second Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. In the third Y3+ site, Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.23–2.47 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.18 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with five GeO4 tetrahedra and an edgeedge with one FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.17 Å. There are eight inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the second Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There is two shorter (1.78 Å) and two longer (1.79 Å) Ge–O bond length. In the third Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the fourth Ge4+ site, Ge4+ is bonded to four O2- atoms to form GeO4 tetrahedra that share corners with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of Ge–O bond distances ranging from 1.78–1.80 Å. In the fifth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.36 Å. In the sixth Ge4+ site, Ge4+ is bonded in a 4-coordinate geometry to five O2- atoms. There are a spread of Ge–O bond distances ranging from 1.75–2.36 Å. In the seventh Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ge–O bond distances ranging from 1.74–1.81 Å. In the eighth Ge4+ site, Ge4+ is bonded to four O2- atoms to form distorted GeO4 tetrahedra that share corners with two FeO6 octahedra and a cornercorner with one GeO4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Ge–O bond distances ranging from 1.75–1.81 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Y3+, and one Ge4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the fourteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ho3+, one Fe3+, and one Ge4+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Y3+, one Fe3+, and one Ge4+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Ge4+ atom. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one Ge4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ge4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Fe3+ and two Ge4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Y3+ and one Ge4+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ho3+, one Y3+, and one Ge4+ atom. In the twenty-seventh O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a bent 150 degrees geometry to two Ge4+ atoms.

36 MATERIALS SCIENCE↗