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DOE OSTI2020

Materials Data on Na13Ca7S12Cl(O24F)2 by Materials Project

Na13Ca7S12Cl(O24F)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirteen inequivalent Na sites. In the first Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the second Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.29–2.73 Å. The Na–Cl bond length is 2.65 Å. In the third Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.61 Å. In the fourth Na site, Na is bonded in a 7-coordinate geometry to six O and one Cl atom. There are a spread of Na–O bond distances ranging from 2.32–2.73 Å. The Na–Cl bond length is 2.66 Å. In the fifth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.92 Å. In the sixth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.98 Å. In the seventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.94 Å. In the eighth Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.93 Å. In the ninth Na site, Na is bonded to six O atoms to form distorted NaO6 pentagonal pyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Na–O bond distances ranging from 2.34–2.60 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.62 Å. In the eleventh Na site, Na is bonded in a 9-coordinate geometry to nine O atoms. There are a spread of Na–O bond distances ranging from 2.56–2.81 Å. In the twelfth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.59 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are three shorter (2.50 Å) and three longer (2.58 Å) Na–O bond lengths. There are seven inequivalent Ca sites. In the first Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.59 Å. The Ca–F bond length is 2.37 Å. In the second Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.41–2.62 Å. The Ca–F bond length is 2.35 Å. In the third Ca site, Ca is bonded to six O and one Cl atom to form distorted CaClO6 pentagonal bipyramids that share corners with four CaO6F pentagonal bipyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.59 Å. The Ca–Cl bond length is 2.63 Å. In the fourth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.61 Å. The Ca–F bond length is 2.36 Å. In the fifth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.64 Å. The Ca–F bond length is 2.35 Å. In the sixth Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.37–2.57 Å. The Ca–F bond length is 2.36 Å. In the seventh Ca site, Ca is bonded to six O and one F atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, corners with four SO4 tetrahedra, and an edgeedge with one SO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.39–2.60 Å. The Ca–F bond length is 2.35 Å. There are twelve inequivalent S sites. In the first S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the second S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the third S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the fourth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. All S–O bond lengths are 1.49 Å. In the fifth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the sixth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the seventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There is three shorter (1.49 Å) and one longer (1.51 Å) S–O bond length. In the eighth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids, a cornercorner with one NaO6 pentagonal pyramid, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. In the ninth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There is two shorter (1.49 Å) and two longer (1.50 Å) S–O bond length. In the tenth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with three CaClO6 pentagonal bipyramids. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the eleventh S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids, corners with two NaO6 pentagonal pyramids, and an edgeedge with one NaO6 pentagonal pyramid. There are a spread of S–O bond distances ranging from 1.48–1.50 Å. In the twelfth S site, S is bonded to four O atoms to form SO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and an edgeedge with one CaClO6 pentagonal bipyramid. There are a spread of S–O bond distances ranging from 1.48–1.51 Å. There are forty-eight inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the second O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the third O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fifth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventh O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the ninth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the tenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the eleventh O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twelfth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the thirteenth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the fourteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the fifteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the sixteenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the seventeenth O site, O is bonded in a 4-coordinate geometry to three Na and one S atom. In the eighteenth O site, O is bonded in a distorted tetrahedral geometry to two Na, one Ca, and one S atom. In the nineteenth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twentieth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-first O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-second O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-third O site, O is bonded in a 1-coordinate geometry to one Na, one Ca, and one S atom. In the twenty-fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-fifth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-sixth O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-seventh O site, O is bonded in a 1-coordinate geometry to one Na, two Ca, and one S atom. In the twenty-eighth O site, O is bonded in a 1-coordinate geometry to two Na, one Ca, and one S atom. In the twenty-ninth O site, O is bonded to three Na and one S atom to form distorted ONa3S tetrahedra that share corners with six ONa2CaS tetrahedra and edges with two ONa3S tetrahedra. In the thirtieth O site, O is bonded in a 4-coordinate geometry to two Na, one Ca, and one S atom. In the thirty-first O site, O is bonded to two Na, one Ca, and one S atom to form distorted ONa2CaS tetrahedra that share corners with three ONa3S tetrahedra and edges with two ONa2CaS tetrahedra. In the thirty-second O site, O is bonded to two Na, one Ca, and one S atom to form distorted ONa2CaS tetrahedra that share corners with three ONa3S tetrahedra and edges with two ONa2CaS tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Si(PS6)2 by Materials Project

Li10SiP2S12 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.47–3.20 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–3.12 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent PS4 tetrahedra, corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–S bond distances ranging from 2.55–2.99 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with three LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, edges with four LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.50–2.84 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–60°. There are a spread of Li–S bond distances ranging from 2.35–2.47 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–3.21 Å. In the seventh Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two PS4 tetrahedra, corners with six LiS4 tetrahedra, edges with two LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of Li–S bond distances ranging from 2.53–3.09 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with three LiS6 octahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent SiS4 tetrahedra, corners with three LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 12–44°. There are a spread of Li–S bond distances ranging from 2.43–2.92 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 19–67°. There are a spread of Li–S bond distances ranging from 2.36–2.60 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one SiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–S bond distances ranging from 2.45–2.66 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.55 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one SiS4 tetrahedra. The corner-sharing octahedral tilt angles are 41°. There are a spread of Li–S bond distances ranging from 2.41–2.56 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Li–S bond distances ranging from 2.37–2.49 Å. In the sixteenth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SiS4 tetrahedra, corners with six LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.92 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two SiS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 26°. There are a spread of Li–S bond distances ranging from 2.46–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.97 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 69°. There are a spread of Li–S bond distances ranging from 2.47–2.58 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.14–2.16 Å. In the second Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Si–S bond distances ranging from 2.13–2.17 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with five LiS6 octahedra and corners with four LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–56°. There are a spread of P–S bond distances ranging from 2.03–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three LiS6 octahedra, corners with three LiS4 tetrahedra, edges with two LiS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–57°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, and edges with two LiS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, edges with three LiS6 octahedra, and edges with two LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P square pyramids that share corners with three SLi4P trigonal bipyramids, corners with two SLi3P trigonal pyramids, and edges with three SLi4P trigonal bipyramids. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share corners with four SLi3P trigonal pyramids, an edgeedge with one SLi4P square pyramid, and edges with two SLi4P trigonal bipyramids. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share a cornercorner with one SLi4P square pyramid, corners with three SLi4P trigonal bipyramids, corners with four SLi3P trigonal pyramids, and an edgeedge with one SLi4Si trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P trigonal pyramids that share a cornercorner with one SLi4P square pyramid, corners with two SLi4Si trigonal bipyramids, corners with two equivalent SLi3

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Sn(PS6)2 by Materials Project

Li10SnP2S12 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.54–3.21 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–3.13 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two equivalent PS4 tetrahedra, corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one SnS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.56–3.09 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with four LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one SnS4 tetrahedra, an edgeedge with one PS4 tetrahedra, edges with four LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.57–2.84 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 21–63°. There are a spread of Li–S bond distances ranging from 2.37–2.55 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.54–3.27 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one LiS6 octahedra, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, corners with two LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–S bond distances ranging from 2.42–2.58 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with two PS4 tetrahedra, corners with six LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.55–3.14 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–71°. There are a spread of Li–S bond distances ranging from 2.40–2.52 Å. In the tenth Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two equivalent LiS6 octahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent SnS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one PS4 tetrahedra, and edges with two LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Li–S bond distances ranging from 2.46–2.92 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four LiS6 octahedra, a cornercorner with one SnS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 11–68°. There are a spread of Li–S bond distances ranging from 2.39–2.63 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS6 octahedra, corners with two PS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one SnS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–72°. There are a spread of Li–S bond distances ranging from 2.51–2.67 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two SnS4 tetrahedra, corners with three LiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.54 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with two PS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.64 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.48 Å. In the sixteenth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one PS4 tetrahedra, corners with two SnS4 tetrahedra, corners with seven LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.96 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two SnS4 tetrahedra, corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 22–28°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.45–2.67 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.00 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one SnS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with three LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.51–2.60 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.42 Å. In the second Sn4+ site, Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four LiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, edges with two LiS6 octahedra, and edges with two LiS4 tetrahedra. There are a spread of Sn–S bond distances ranging from 2.39–2.44 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three LiS6 octahedra and corners with five LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–54°. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three LiS6 octahedra, corners with three LiS4 tetrahedra, edges with two LiS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with two LiS5 trigonal bipyramids, and edges with two LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.08 Å) P–S bond lengths. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two LiS4 tetrahedra, edges with three LiS6 octahedra, and edges with two LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. There are twenty-four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to four Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P square pyramids that share corners with three SLi4P trigonal bipyramids, corners with two SLi3P trigonal pyramids, an edgeedge with one SLi4Sn square pyramid, and edges with two SLi4P trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one SLi4Sn trigonal bipyramid and a cornercorner with one SLi3P trigonal pyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share corners with four SLi3P trigonal pyramids, an edgeedge with one SLi4P square pyramid, and edges with two SLi4P trigonal bipyramids. In the eighth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share a cornercorner with one SLi4P square pyramid, corners with three SLi4P trigonal bipyramids, corners with four SLi3P trigonal pyramids, and an edgeedge with one SLi4Sn trigonal bipyramid. In the ninth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the eleventh S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form SLi3P trigonal pyramids that share corners with two SLi4Sn square pyramids, a cornercorner with one SLi4Sn trigonal bipyramid, corners with two equivalent SLi3P trigonal pyramids, and an edgeedge with one SLi3P trigonal pyramid. In the thirteenth S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trig

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Ge(PSe6)2 by Materials Project

Li10Ge(PSe6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.64–2.84 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.65–3.30 Å. In the third Li1+ site, Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two equivalent PSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one GeSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.67–3.21 Å. In the fourth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one GeSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, edges with four LiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.68–3.01 Å. In the fifth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one GeSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–61°. There are a spread of Li–Se bond distances ranging from 2.48–2.61 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.65–3.39 Å. In the seventh Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one LiSe6 octahedra, corners with two LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, and an edgeedge with one GeSe4 tetrahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Li–Se bond distances ranging from 2.55–2.64 Å. In the eighth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with six LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one GeSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.69–3.22 Å. In the ninth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, a cornercorner with one GeSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Li–Se bond distances ranging from 2.50–2.64 Å. In the tenth Li1+ site, Li1+ is bonded to five Se2- atoms to form LiSe5 trigonal bipyramids that share corners with two equivalent LiSe6 octahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent GeSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–41°. There are a spread of Li–Se bond distances ranging from 2.56–3.03 Å. In the eleventh Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with four LiSe6 octahedra, a cornercorner with one GeSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 14–68°. There are a spread of Li–Se bond distances ranging from 2.49–2.74 Å. In the twelfth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one GeSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 51–73°. There are a spread of Li–Se bond distances ranging from 2.61–2.80 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two GeSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.67 Å. In the fourteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one GeSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.54–2.71 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.51–2.61 Å. In the sixteenth Li1+ site, Li1+ is bonded to five Se2- atoms to form distorted LiSe5 trigonal bipyramids that share a cornercorner with one PSe4 tetrahedra, corners with two GeSe4 tetrahedra, corners with seven LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.61–3.06 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two GeSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 23–24°. There are a spread of Li–Se bond distances ranging from 2.60–2.68 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.55–2.78 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.55–3.12 Å. In the twentieth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one GeSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one PSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.62–2.71 Å. There are two inequivalent Ge4+ sites. In the first Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.41 Å. In the second Ge4+ site, Ge4+ is bonded to four Se2- atoms to form GeSe4 tetrahedra that share corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Ge–Se bond distances ranging from 2.38–2.42 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra and corners with four LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–Se bond distances ranging from 2.20–2.25 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra, corners with three LiSe4 tetrahedra, edges with two LiSe4 tetrahedra, and edges with two LiSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 28–58°. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, and an edgeedge with one LiSe4 tetrahedra. All P–Se bond lengths are 2.24 Å. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, edges with three LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P square pyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4P trigonal bipyramids, a cornercorner with one SeLi3P trigonal pyramid, an edgeedge with one SeLi4Ge square pyramid, and edges with two SeLi4P trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi3P trigonal pyramids, an edgeedge with one SeLi4P square pyramid, and edges with two SeLi4P trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one Ge4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to five Li1+ and one Ge4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form SeLi3P trigonal pyramids that share corners with two SeLi4Ge square pyramids, a cornercorner with one SeLi4Ge trigonal bipyramid, and an edgeedge with one SeLi3P trigonal pyramid. In the thirteenth Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi4Ge square pyramids, a cornercorner with one SeLi4Ge trigonal bipyramid, edges with two SeLi4P square pyramids, edges with two SeLi4P trigonal bipyramids, and an edgeedge with one SeLi3P trigonal pyramid. In the fourteenth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form SeLi3P trigonal pyramids that share a cornercorner with one SeLi4Ge square pyramid, corners with two Se

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Sn(PSe6)2 by Materials Project

Li10Sn(PSe6)2 is Aluminum carbonitride-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.67–2.85 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.64–3.30 Å. In the third Li1+ site, Li1+ is bonded to six Se2- atoms to form distorted LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two equivalent PSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one SnSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, and edges with three LiSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.67–3.28 Å. In the fourth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share corners with two equivalent PSe4 tetrahedra, corners with four LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one SnSe4 tetrahedra, an edgeedge with one PSe4 tetrahedra, edges with four LiSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.73–3.00 Å. In the fifth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 18–63°. There are a spread of Li–Se bond distances ranging from 2.49–2.67 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.67–3.37 Å. In the seventh Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with four LiSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, and an edgeedge with one SnSe4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Li–Se bond distances ranging from 2.55–2.69 Å. In the eighth Li1+ site, Li1+ is bonded to six Se2- atoms to form LiSe6 octahedra that share a cornercorner with one LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with six LiSe4 tetrahedra, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–Se bond distances ranging from 2.68–3.24 Å. In the ninth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–71°. There are a spread of Li–Se bond distances ranging from 2.51–2.65 Å. In the tenth Li1+ site, Li1+ is bonded to five Se2- atoms to form LiSe5 trigonal bipyramids that share corners with two equivalent LiSe6 octahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent SnSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one PSe4 tetrahedra, and edges with two LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–37°. There are a spread of Li–Se bond distances ranging from 2.58–3.04 Å. In the eleventh Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with four LiSe6 octahedra, a cornercorner with one SnSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 9–68°. There are a spread of Li–Se bond distances ranging from 2.51–2.75 Å. In the twelfth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two LiSe6 octahedra, corners with two PSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one SnSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 53–73°. There are a spread of Li–Se bond distances ranging from 2.65–2.80 Å. In the thirteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two SnSe4 tetrahedra, corners with three LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.58–2.66 Å. In the fourteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe4 tetrahedra, corners with two PSe4 tetrahedra, corners with two equivalent LiSe5 trigonal bipyramids, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one SnSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.55–2.76 Å. In the fifteenth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with two equivalent LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.53–2.60 Å. In the sixteenth Li1+ site, Li1+ is bonded to five Se2- atoms to form distorted LiSe5 trigonal bipyramids that share a cornercorner with one PSe4 tetrahedra, corners with two SnSe4 tetrahedra, corners with seven LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one LiSe4 tetrahedra, and an edgeedge with one PSe4 tetrahedra. There are a spread of Li–Se bond distances ranging from 2.61–3.07 Å. In the seventeenth Li1+ site, Li1+ is bonded to four Se2- atoms to form LiSe4 tetrahedra that share corners with two equivalent LiSe6 octahedra, corners with two SnSe4 tetrahedra, corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and an edgeedge with one PSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 21–25°. There are a spread of Li–Se bond distances ranging from 2.58–2.68 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.56–2.80 Å. In the nineteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five Se2- atoms. There are a spread of Li–Se bond distances ranging from 2.57–3.13 Å. In the twentieth Li1+ site, Li1+ is bonded to four Se2- atoms to form distorted LiSe4 tetrahedra that share a cornercorner with one SnSe4 tetrahedra, a cornercorner with one PSe4 tetrahedra, corners with three LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, an edgeedge with one PSe4 tetrahedra, and an edgeedge with one LiSe5 trigonal bipyramid. There are a spread of Li–Se bond distances ranging from 2.64–2.71 Å. There are two inequivalent Sn4+ sites. In the first Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four LiSe4 tetrahedra, a cornercorner with one LiSe5 trigonal bipyramid, an edgeedge with one LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.54–2.57 Å. In the second Sn4+ site, Sn4+ is bonded to four Se2- atoms to form SnSe4 tetrahedra that share corners with four LiSe4 tetrahedra, corners with three LiSe5 trigonal bipyramids, edges with two LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are a spread of Sn–Se bond distances ranging from 2.53–2.58 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra and corners with five LiSe4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–Se bond distances ranging from 2.20–2.26 Å. In the second P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with three LiSe6 octahedra, corners with three LiSe4 tetrahedra, edges with two LiSe4 tetrahedra, and edges with two LiSe5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of P–Se bond distances ranging from 2.21–2.25 Å. In the third P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, corners with two LiSe5 trigonal bipyramids, and edges with two LiSe4 tetrahedra. There are one shorter (2.23 Å) and three longer (2.24 Å) P–Se bond lengths. In the fourth P5+ site, P5+ is bonded to four Se2- atoms to form PSe4 tetrahedra that share corners with two LiSe4 tetrahedra, edges with three LiSe6 octahedra, and edges with two LiSe4 tetrahedra. There are three shorter (2.23 Å) and one longer (2.24 Å) P–Se bond lengths. There are twenty-four inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the second Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P square pyramids that share a cornercorner with one SeLi4P square pyramid, corners with two SeLi4P trigonal bipyramids, a cornercorner with one SeLi3P trigonal pyramid, an edgeedge with one SeLi4Sn square pyramid, and edges with two SeLi4P trigonal bipyramids. In the third Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fourth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth Se2- site, Se2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the sixth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the seventh Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi3P trigonal pyramids, an edgeedge with one SeLi4P square pyramid, and edges with two SeLi4P trigonal bipyramids. In the eighth Se2- site, Se2- is bonded in a distorted see-saw-like geometry to three Li1+ and one P5+ atom. In the ninth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the tenth Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one Sn4+ atom. In the eleventh Se2- site, Se2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the twelfth Se2- site, Se2- is bonded to three Li1+ and one P5+ atom to form SeLi3P trigonal pyramids that share corners with two SeLi4Sn square pyramids, a cornercorner with one SeLi4Sn trigonal bipyramid, and an edgeedge with one SeLi3P trigonal pyramid. In the thirteenth Se2- site, Se2- is bonded to four Li1+ and one P5+ atom to form distorted SeLi4P trigonal bipyramids that share corners with two SeLi4Sn square pyramids, a cornercorner with one SeLi4Sn trigonal bipyramid, ed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li66Be24H35 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr11LaFe6(MoO6)6 by Materials Project

Sr11LaFe6(MoO6)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eleven inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.11 Å. In the second Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.62–3.04 Å. In the third Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.06 Å. In the fourth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.65–3.07 Å. In the fifth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with four SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.61–3.12 Å. In the sixth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with five SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.14 Å. In the seventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three MoO6 octahedra, and faces with five FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.67–3.10 Å. In the eighth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with twelve SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.64–3.07 Å. In the ninth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with ten SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.63–3.17 Å. In the tenth Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with four MoO6 octahedra, and faces with four FeO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.66–3.14 Å. In the eleventh Sr2+ site, Sr2+ is bonded to twelve O2- atoms to form distorted SrO12 cuboctahedra that share corners with nine SrO12 cuboctahedra, faces with six SrO12 cuboctahedra, faces with three FeO6 octahedra, and faces with five MoO6 octahedra. There are a spread of Sr–O bond distances ranging from 2.59–3.17 Å. La3+ is bonded in a 12-coordinate geometry to eleven O2- atoms. There are a spread of La–O bond distances ranging from 2.43–3.05 Å. There are six inequivalent Mo+4.83+ sites. In the first Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 2.00–2.08 Å. In the second Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mo–O bond distances ranging from 1.97–2.03 Å. In the third Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 0–16°. There are a spread of Mo–O bond distances ranging from 1.93–2.04 Å. In the fourth Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–15°. There are a spread of Mo–O bond distances ranging from 1.95–2.05 Å. In the fifth Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share a cornercorner with one MoO6 octahedra, corners with five FeO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Mo–O bond distances ranging from 1.94–2.03 Å. In the sixth Mo+4.83+ site, Mo+4.83+ is bonded to six O2- atoms to form MoO6 octahedra that share corners with six FeO6 octahedra and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Mo–O bond distances ranging from 1.94–2.04 Å. There are six inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–21°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent MoO6 octahedra, corners with four FeO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–20°. There are a spread of Fe–O bond distances ranging from 2.01–2.08 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six MoO6 octahedra and faces with eight SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 1–16°. There are a spread of Fe–O bond distances ranging from 1.99–2.10 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with five MoO6 octahedra, and faces with seven SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–21°. There are a spread of Fe–O bond distances ranging from 1.98–2.12 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four MoO6 octahedra, and faces with six SrO12 cuboctahedra. The corner-sharing octahedra tilt angles range from 2–20°. There are a spread of Fe–O bond distances ranging from 1.96–2.09 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sr2+ and two Fe3+ atoms to form distorted OSr4Fe2 octahedra that share corners with five OSr4FeMo octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. In the second O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the third O2- site, O2- is bonded to four Sr2+, one Mo+4.83+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share corners with four OSr4Mo2 octahedra and edges with two equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fourth O2- site, O2- is bonded to four Sr2+, one Mo+4.83+, and one Fe3+ atom to form distorted corner-sharing OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the fifth O2- site, O2- is bonded in a distorted linear geometry to two Sr2+, two equivalent La3+, one Mo+4.83+, and one Fe3+ atom. In the sixth O2- site, O2- is bonded to four Sr2+ and two Mo+4.83+ atoms to form distorted OSr4Mo2 octahedra that share corners with four OSr4Mo2 octahedra and edges with two equivalent OSr3LaFe2 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, one Mo+4.83+, and one Fe3+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to three Sr2+, one La3+, one Mo+4.83+, and one Fe3+ atom. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+ and two Mo+4.83+ atoms. In the fourteenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the fifteenth O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one Mo+4.83+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+, one La3+, and two Fe3+ atoms. In the nineteenth O2- site, O2- is bonded to four Sr2+ and two Mo+4.83+ atoms to form distorted OSr4Mo2 octahedra that share corners with five OSr4Mo2 octahedra and edges with two equivalent OSr4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. In the twentieth O2- site, O2- is bonded to four Sr2+, one Mo+4.83+, and one Fe3+ atom to form distorted OSr4FeMo octahedra that share corners with five OSr4Mo2 octahedra and edges with two equivalent OSr4FeMo octahedra. The corner-sharing octahedra tilt angles range from 1–2°. In the twenty-first O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-second O2- site, O2- is bonded in a distorted linear geometry to three Sr2+, one La3+, one Mo+4.83+, and one Fe3+ atom. In the twenty-third O2- site, O2- is bonded to three Sr2+, one La3+, and two Fe3+ atoms to form distorted OSr3LaFe2 octahedra that share corners with four OSr3LaFe2 octahedra and edges with two equivalent OSr4Mo2 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the twenty-fourth O2- site, O2- is bonded in a distorted linear geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to four Sr2+, one Mo+4.83+, and one Fe3+ atom. In the twenty-eighth

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaNiP2HO7 by Materials Project

NaNiP2HO7 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the second Na1+ site, Na1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.78 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.34–2.58 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.53 Å. There are a spread of Na–O bond distances ranging from 2.35–2.59 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.53 Å. There are a spread of Na–O bond distances ranging from 2.35–2.58 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Na–H bond length is 2.52 Å. There are a spread of Na–O bond distances ranging from 2.35–2.57 Å. There are six inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.20 Å. In the second Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.04–2.19 Å. In the third Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.17 Å. In the fourth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.03–2.17 Å. In the fifth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. In the sixth Ni2+ site, Ni2+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one NiO6 octahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.18 Å. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–60°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.52–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–50°. 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 NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. 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 corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–50°. There are a spread of P–O bond distances ranging from 1.51–1.63 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–51°. There are a spread of P–O bond distances ranging from 1.51–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–59°. There are a spread of P–O bond distances ranging from 1.52–1.60 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three NiO6 octahedra and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.16 Å) and one longer (1.25 Å) H–O bond length. In the second H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.16 Å) and one longer (1.25 Å) H–O bond length. In the third H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.18 Å) and one longer (1.23 Å) H–O bond length. In the fourth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.21 Å) H–O bond length. In the fifth H1+ site, H1+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.19 Å) and one longer (1.21 Å) H–O bond length. In the sixth H1+ site, H1+ is bonded in a linear geometry to one Na1+ and two O2- atoms. There is one shorter (1.17 Å) and one longer (1.23 Å) H–O bond length. There are forty-one inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni2+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the ninth O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ni2+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Ni2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Na1+, one Ni2+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the thirty-first O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the thirty-third O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the thirty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ni2+, and one P5+ atom. In the thirty-sixth O2- site, O2- is bonded in a 2-coordinate geometry to one Ni2+, one P5+, and one H1+ atom. In the thirty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the thirty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+, one P5+, and one H1+ atom. In the thirty-ninth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two P5+ atoms. In the fortieth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni2+, and one P5+ atom. In the forty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Na1+, one P5+, and one H1+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca5La7Mn7Ru5O36 by Materials Project

Ca5La7Mn7Ru5O36 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.85 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 2.37–2.87 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 2.37–2.83 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 2.35–2.81 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 2.37–2.94 Å. There are seven inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.42–2.82 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.83 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.40–2.80 Å. In the fourth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.79 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.39–2.89 Å. In the sixth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.38–2.86 Å. In the seventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.84 Å. There are seven inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two RuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 2.01–2.14 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 2.01–2.09 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–25°. There are a spread of Mn–O bond distances ranging from 2.01–2.07 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Mn–O bond distances ranging from 2.05–2.14 Å. In the fifth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one MnO6 octahedra and corners with five RuO6 octahedra. The corner-sharing octahedra tilt angles range from 24–34°. There are a spread of Mn–O bond distances ranging from 2.02–2.13 Å. In the sixth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 25–32°. There are a spread of Mn–O bond distances ranging from 1.98–2.11 Å. In the seventh Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two RuO6 octahedra and corners with four equivalent MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–31°. There are a spread of Mn–O bond distances ranging from 2.01–2.15 Å. There are five inequivalent Ru+5.40+ sites. In the first Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one RuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 28–34°. There are a spread of Ru–O bond distances ranging from 1.98–2.03 Å. In the second Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Ru–O bond distances ranging from 2.01–2.07 Å. In the third Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ru–O bond distances ranging from 1.94–2.02 Å. In the fourth Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two MnO6 octahedra and corners with four equivalent RuO6 octahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of Ru–O bond distances ranging from 1.99–2.06 Å. In the fifth Ru+5.40+ site, Ru+5.40+ is bonded to six O2- atoms to form RuO6 octahedra that share a cornercorner with one RuO6 octahedra and corners with five MnO6 octahedra. The corner-sharing octahedra tilt angles range from 27–32°. There are a spread of Ru–O bond distances ranging from 1.99–2.02 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two Ru+5.40+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra. In the second O2- site, O2- is bonded to one Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OCaLaMnRu tetrahedra. In the third O2- site, O2- is bonded to two La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OLa2MnRu tetrahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn2+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+, one Mn2+, and one Ru+5.40+ atom. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the sixteenth O2- site, O2- is bonded to one Ca2+, one La3+, and two Mn2+ atoms to form distorted corner-sharing OCaLaMn2 tetrahedra. In the seventeenth O2- site, O2- is bonded to two Ca2+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OCa2MnRu tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn2+ atoms. In the nineteenth O2- site, O2- is bonded to two Ca2+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OCa2MnRu tetrahedra. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn2+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two La3+ and two Mn2+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn2+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one La3+, one Mn2+, and one Ru+5.40+ atom. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, one Mn2+, and one Ru+5.40+ atom. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Ru+5.40+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to three La3+ and two Mn2+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two La3+, and two Mn2+ atoms. In the thirty-fourth O2- site, O2- is bonded to two Ca2+ and two Ru+5.40+ atoms to form distorted corner-sharing OCa2Ru2 tetrahedra. In the thirty-fifth O2- site, O2- is bonded to two La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OLa2MnRu tetrahedra. In the thirty-sixth O2- site, O2- is bonded to two La3+, one Mn2+, and one Ru+5.40+ atom to form distorted corner-sharing OLa2MnRu tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on CaNdMn2O6 by Materials Project

CaNdMn2O6 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six 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 2.36–2.80 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 2.36–2.83 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 2.36–2.81 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 2.36–2.83 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 2.36–2.80 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 2.36–2.80 Å. There are six inequivalent Nd3+ sites. In the first Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.78 Å. In the second Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.77 Å. In the third Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. In the fourth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.74 Å. In the fifth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.38–2.71 Å. In the sixth Nd3+ site, Nd3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.81 Å. There are twelve inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–26°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–27°. There are a spread of Mn–O bond distances ranging from 1.97–2.01 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.94–1.99 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.02 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.03 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 24–27°. There are a spread of Mn–O bond distances ranging from 1.96–2.00 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 22–29°. There are a spread of Mn–O bond distances ranging from 1.92–2.02 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedra tilt angles range from 23–29°. There are a spread of Mn–O bond distances ranging from 1.93–2.01 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the second O2- site, O2- is bonded to two Ca2+ and two Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the eleventh O2- site, O2- is bonded in a 5-coordinate geometry to three Nd3+ and two Mn+3.50+ atoms. In the twelfth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the seventeenth O2- site, O2- is bonded to two Ca2+ and two Mn+3.50+ atoms to form distorted corner-sharing OCa2Mn2 tetrahedra. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Mn+3.50+ atoms. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms. In the twenty-second O2- site, O2- is bonded in a 5-coordinate geometry to three Ca2+ and two Mn+3.50+ atoms. In the twenty-third O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the twenty-eighth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 5-coordinate geometry to one Ca2+, two Nd3+, and two Mn+3.50+ atoms. In the thirtieth O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-first O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-second O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-third O2- site, O2- is bonded in a 5-coordinate geometry to two Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms. In the thirty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Nd3+, and two Mn+3.50+ atoms. In the thirty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Nd3+ and two Mn+3.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Y13Ho19O48 by Materials Project

Ho19Y13O48 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nineteen inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the second Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the third Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fourth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fifth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the sixth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the seventh Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eighth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the ninth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the tenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eleventh Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the twelfth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the thirteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fourteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the fifteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the sixteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.35 Å. In the seventeenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with three HoO6 octahedra, corners with three YO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the eighteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. In the nineteenth Ho3+ site, Ho3+ is bonded to six O2- atoms to form distorted HoO6 octahedra that share corners with two HoO6 octahedra, corners with four YO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–56°. There are a spread of Ho–O bond distances ranging from 2.25–2.34 Å. There are thirteen inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two HoO6 octahedra, and edges with four YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the third Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the fourth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the fifth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the sixth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the seventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Y–O bond lengths are 2.30 Å. In the eighth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with three HoO6 octahedra, and edges with three YO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. In the ninth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.26–2.35 Å. In the tenth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the eleventh Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–57°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the twelfth Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share a cornercorner with one YO6 octahedra, corners with five HoO6 octahedra, an edgeedge with one YO6 octahedra, and edges with five HoO6 octahedra. The corner-sharing octahedral tilt angles are 56°. There are five shorter (2.30 Å) and one longer (2.31 Å) Y–O bond lengths. In the thirteenth Y3+ site, Y3+ is bonded to six O2- atoms to form distorted YO6 octahedra that share corners with two YO6 octahedra, corners with four HoO6 octahedra, edges with two YO6 octahedra, and edges with four HoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Y–O bond distances ranging from 2.27–2.35 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ho3+ and two Y3+ atoms to form distorted OY2Ho2 trigonal pyramids that share corners with twelve OY3Ho trigonal pyramids and edges with four OYHo3 trigonal pyramids. In the second O2- site, O2

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on La16Cu8O31 by Materials Project

La16Cu8O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the second La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.74 Å. In the third La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.89 Å. In the fourth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.29–2.82 Å. In the fifth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.74 Å. In the sixth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.28–2.69 Å. In the seventh La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the eighth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.69 Å. In the ninth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.35–2.67 Å. In the eleventh La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.87 Å. In the twelfth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.31–2.86 Å. In the thirteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.30–2.96 Å. In the fourteenth La3+ site, La3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of La–O bond distances ranging from 2.36–2.65 Å. In the fifteenth La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.27–2.81 Å. In the sixteenth La3+ site, La3+ is bonded in a 2-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.26–2.79 Å. There are eight inequivalent Cu+1.75+ sites. In the first Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedral tilt angles are 7°. There are a spread of Cu–O bond distances ranging from 1.95–2.58 Å. In the second Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.68 Å. In the third Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 7–10°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fourth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–8°. There are a spread of Cu–O bond distances ranging from 1.94–2.56 Å. In the fifth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 6–9°. There are a spread of Cu–O bond distances ranging from 1.94–2.51 Å. In the sixth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with three CuO6 octahedra and a cornercorner with one CuO5 square pyramid. The corner-sharing octahedra tilt angles range from 7–11°. There are a spread of Cu–O bond distances ranging from 1.95–2.49 Å. In the seventh Cu+1.75+ site, Cu+1.75+ is bonded to five O2- atoms to form distorted corner-sharing CuO5 square pyramids. The corner-sharing octahedra tilt angles range from 1–12°. There are a spread of Cu–O bond distances ranging from 1.93–2.61 Å. In the eighth Cu+1.75+ site, Cu+1.75+ is bonded to six O2- atoms to form distorted corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 6–11°. There are a spread of Cu–O bond distances ranging from 1.94–2.57 Å. There are thirty-one inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 3–4°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to three La3+ and one Cu+1.75+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventh O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the ninth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 1°. In the tenth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the eleventh O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twelfth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fourteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the fifteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the nineteenth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-second O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 3°. In the twenty-fourth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the twenty-fifth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-sixth O2- site, O2- is bonded in a 5-coordinate geometry to four La3+ and one Cu+1.75+ atom. In the twenty-seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+1.75+ atom. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the twenty-ninth O2- site, O2- is bonded in a 6-coordinate geometry to four La3+ and two Cu+1.75+ atoms. In the thirtieth O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 4°. In the thirty-first O2- site, O2- is bonded to four La3+ and two Cu+1.75+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 2°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Bi(PO4)2 by Materials Project

Li3Bi(PO4)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 distorted rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.48 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 2.01–2.62 Å. In the third 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 1.92–2.39 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.98–2.69 Å. In the fifth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.45 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 1.91–2.74 Å. In the seventh Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 trigonal bipyramids that share corners with five PO4 tetrahedra and an edgeedge with one BiO7 hexagonal pyramid. There are a spread of Li–O bond distances ranging from 2.04–2.41 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–1.95 Å. In the ninth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one BiO7 hexagonal pyramid and corners with four PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.14 Å. In the eleventh Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 2.02–2.50 Å. In the twelfth 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 2.02–2.71 Å. There are four inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.25–2.82 Å. In the second Bi3+ site, Bi3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.28–2.63 Å. In the third Bi3+ site, Bi3+ is bonded in a 8-coordinate geometry to seven O2- atoms. There are a spread of Bi–O bond distances ranging from 2.36–2.73 Å. In the fourth Bi3+ site, Bi3+ is bonded to seven O2- atoms to form distorted BiO7 hexagonal pyramids that share corners with three PO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two PO4 tetrahedra, and an edgeedge with one LiO5 trigonal bipyramid. There are a spread of Bi–O bond distances ranging from 2.37–2.54 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 LiO5 trigonal bipyramids, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.59 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.58 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 hexagonal pyramid and a cornercorner with one LiO5 trigonal bipyramid. 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 BiO7 hexagonal pyramid and a cornercorner with one LiO5 trigonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one BiO7 hexagonal pyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO5 trigonal bipyramid and a cornercorner with one LiO4 trigonal pyramid. There are a spread of P–O bond distances ranging from 1.55–1.59 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one BiO7 hexagonal pyramid and corners with two LiO5 trigonal bipyramids. There are a spread of P–O bond distances ranging from 1.55–1.60 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted linear geometry to one Li1+, one Bi3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Li1+, one Bi3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Bi3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, two Bi3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Bi3+, and one P5+ atom. In the twenty-ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirtieth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+, one Bi3+, and one P5+ atom. In the thirty-first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Li1+ and one P5+ atom. In the thirty-second O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MgTi23O40 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeCo3O8 by Materials Project

Li2FeCo3O8 is Spinel-derived structured and 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 three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.94–1.98 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.93–1.98 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 57–63°. There are a spread of Li–O bond distances ranging from 1.95–1.98 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–64°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three FeO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.94–1.99 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.05 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.05 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. There are twelve inequivalent Co+3.67+ sites. In the first Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the second Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the third Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. In the fourth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.92–1.94 Å. In the fifth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.93 Å. In the sixth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–1.91 Å. In the seventh Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the eighth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.94 Å. In the ninth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–1.92 Å. In the tenth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.86–1.94 Å. In the eleventh Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.87–1.92 Å. In the twelfth Co+3.67+ site, Co+3.67+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two FeO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.91–1.95 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the second O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiFeCo2 trigonal pyramid. In the third O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and a cornercorner with one OLiFeCo2 trigonal pyramid. In the fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and a cornercorner with one OLiFeCo2 trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and a cornercorner with one OLiFeCo2 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and a cornercorner with one OLiFeCo2 trigonal pyramid. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and corners with two OLiFeCo2 trigonal pyramids. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Fe3+, and two Co+3.67+ atoms to form distorted OLiFeCo2 trigonal pyramids that share corners with three OLiCo3 tetrahedra, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiFeCo2 trigonal pyramid. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the thirtieth O2- site, O2- is bonded to one Li1+ and three Co+3.67+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 tetrahedra and edges with two OLiFeCo2 trigonal pyramids. In the thirty-first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms. In the thirty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Fe3+, and two Co+3.67+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2TiCo3O8 by Materials Project

Li2TiCo3O8 is Spinel-derived structured and 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 three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There are a spread of Li–O bond distances ranging from 1.97–2.01 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Li–O bond distances ranging from 1.96–2.00 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 1.96–2.03 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.03 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three TiO6 octahedra and corners with nine CoO6 octahedra. The corner-sharing octahedra tilt angles range from 55–66°. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. There are four inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.15 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.89–2.16 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.13 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six LiO4 tetrahedra and edges with six CoO6 octahedra. There are a spread of Ti–O bond distances ranging from 1.90–2.15 Å. There are twelve inequivalent Co+3.33+ sites. In the first Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.96–2.07 Å. In the second Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.12 Å. In the third Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–1.99 Å. In the fourth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.83–2.11 Å. In the fifth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.88–2.13 Å. In the sixth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.12 Å. In the seventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.93–2.11 Å. In the eighth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.95–2.10 Å. In the ninth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–2.07 Å. In the tenth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.82–2.05 Å. In the eleventh Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.94–2.11 Å. In the twelfth Co+3.33+ site, Co+3.33+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with six LiO4 tetrahedra, edges with two TiO6 octahedra, and edges with four CoO6 octahedra. There are a spread of Co–O bond distances ranging from 1.89–2.12 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with four OLiTiCo2 trigonal pyramids, and edges with two OLiTiCo2 trigonal pyramids. In the second O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, corners with two OLiTiCo2 trigonal pyramids, and edges with two OLiTiCo2 trigonal pyramids. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with three OLiTiCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiTiCo2 trigonal pyramid. In the fifth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the sixth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 tetrahedra that share corners with three OLiCo3 trigonal pyramids and edges with two OLiTiCo2 trigonal pyramids. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with three OLiCo3 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiTiCo2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the fourteenth O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted OLiCo3 trigonal pyramids that share corners with two OLiCo3 tetrahedra and corners with three OLiTiCo2 trigonal pyramids. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the nineteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Co+3.33+ atoms. In the twentieth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 trigonal pyramid, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiTiCo2 trigonal pyramid. In the twenty-first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-second O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form a mixture of distorted edge and corner-sharing OLiCo3 tetrahedra. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-fifth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the twenty-sixth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share a cornercorner with one OLiCo3 tetrahedra, corners with three OLiTiCo2 trigonal pyramids, an edgeedge with one OLiCo3 tetrahedra, and an edgeedge with one OLiTiCo2 trigonal pyramid. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Co+3.33+ atoms to form distorted corner-sharing OLiCo3 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to one Li1+, one Ti4+, and two Co+3.33+ atoms to form distorted OLiTiCo2 trigonal pyramids that share corners with two OLiCo3 tetrahedra, a cornercorner with one OLiTiCo2 trigonal pyramid, and edges with two OLiTiCo2 trigonal pyramids. In the twenty-ninth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Ti4+, and two Co+3.33+ atoms. In the thirtieth O2- site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na9Mn15O32 by Materials Project

Na9Mn15O32 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are nine inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 47–67°. There are a spread of Na–O bond distances ranging from 2.14–2.20 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 2.21–2.35 Å. In the third Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 50–70°. There are a spread of Na–O bond distances ranging from 2.14–2.21 Å. In the fourth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–68°. There are a spread of Na–O bond distances ranging from 2.16–2.28 Å. In the fifth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–71°. There are a spread of Na–O bond distances ranging from 2.17–2.24 Å. In the sixth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–66°. There are a spread of Na–O bond distances ranging from 2.17–2.22 Å. In the seventh Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Na–O bond distances ranging from 2.16–2.22 Å. In the eighth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 49–75°. There are a spread of Na–O bond distances ranging from 2.18–2.20 Å. In the ninth Na1+ site, Na1+ is bonded to four O2- atoms to form NaO4 tetrahedra that share corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–67°. There are a spread of Na–O bond distances ranging from 2.16–2.26 Å. There are fifteen inequivalent Mn+3.67+ sites. In the first Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.03 Å. In the second Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.07 Å. In the third Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.29 Å. In the fourth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.85–2.05 Å. In the fifth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.00 Å. In the sixth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.00 Å. In the seventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.02 Å. In the eighth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.28 Å. In the ninth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.22 Å. In the tenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the eleventh Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.01 Å. In the twelfth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.00 Å. In the thirteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.29 Å. In the fourteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.31 Å. In the fifteenth Mn+3.67+ site, Mn+3.67+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six NaO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.02 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with six ONa2Mn2 trigonal pyramids, an edgeedge with one ONa2Mn2 tetrahedra, and an edgeedge with one ONa2Mn2 trigonal pyramid. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.67+ atoms. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Na1+ and three Mn+3.67+ atoms. In the fourth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONa2Mn2 trigonal pyramids. In the fifth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with five ONaMn3 tetrahedra, corners with five ONaMn3 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with five ONaMn3 tetrahedra, corners with five ONaMn3 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the seventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eighth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 trigonal pyramids that share corners with four ONaMn3 tetrahedra, corners with six ONa2Mn2 trigonal pyramids, an edgeedge with one ONa2Mn2 tetrahedra, and an edgeedge with one ONa2Mn2 trigonal pyramid. In the ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the tenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 tetrahedra that share corners with seven ONa2Mn2 tetrahedra, corners with four ONaMn3 trigonal pyramids, edges with two ONaMn3 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid. In the eleventh O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twelfth O2- site, O2- is bonded to two Na1+ and two Mn+3.67+ atoms to form distorted ONa2Mn2 tetrahedra that share corners with three ONaMn3 tetrahedra, corners with seven ONa2Mn2 trigonal pyramids, and edges with two ONa2Mn2 trigonal pyramids. In the thirteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fourteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the fifteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the sixteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the seventeenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the eighteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the nineteenth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twentieth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-third O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 trigonal pyramids. In the twenty-fourth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with seven ONaMn3 tetrahedra, corners with three ONa2Mn2 trigonal pyramids, edges with two ONaMn3 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Na1+ and three Mn+3.67+ atoms. In the twenty-eighth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the twenty-ninth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of edge and corner-sharing ONaMn3 tetrahedra. In the thirtieth O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form a mixture of distorted edge and corner-sharing ONaMn3 tetrahedra. In the thirty-first O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form ONaMn3 tetrahedra that share corners with seven ONaMn3 tetrahedra, corners with three ONa2Mn2 trigonal pyramids, edges with two ONaMn3 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid. In the thirty-second O2- site, O2- is bonded to one Na1+ and three Mn+3.67+ atoms to form distorted ONaMn3 tetrahedra that share corners with six ONaMn3 tetrahedra, corners with three ONa2Mn2 trigonal pyramids, edges with two ONaMn3 tetrahedra, and an edgeedge with one ONaMn3 trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3MnFeCo(PO4)3 by Materials Project

Li3MnFeCo(PO4)3 is Ilmenite-derived structured and crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two MnO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–68°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.12–2.23 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one FeO6 octahedra, corners with two CoO6 octahedra, corners with two PO4 tetrahedra, edges with two equivalent LiO6 octahedra, edges with two FeO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.13–2.22 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one MnO6 octahedra, corners with three FeO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one FeO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 58–69°. There are a spread of Li–O bond distances ranging from 2.11–2.22 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one CoO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 59–69°. There are a spread of Li–O bond distances ranging from 2.11–2.26 Å. There are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–68°. There are a spread of Mn–O bond distances ranging from 2.13–2.28 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four MnO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–68°. There are a spread of Mn–O bond distances ranging from 2.14–2.28 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Mn–O bond distances ranging from 2.14–2.29 Å. There are four inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four FeO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.28 Å. In the second Fe2+ site, Fe2+ 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 LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–69°. There are a spread of Fe–O bond distances ranging from 2.10–2.27 Å. In the fourth Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–69°. There are a spread of Fe–O bond distances ranging from 2.11–2.28 Å. There are four inequivalent Co2+ sites. In the first Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with four LiO6 octahedra, corners with four CoO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.09–2.19 Å. In the second Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–68°. There are a spread of Co–O bond distances ranging from 2.10–2.22 Å. In the third Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–68°. There are a spread of Co–O bond distances ranging from 2.10–2.21 Å. In the fourth Co2+ site, Co2+ is bonded to six O2- atoms to form CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four LiO6 octahedra, corners with four PO4 tetrahedra, edges with two equivalent LiO6 octahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 52–69°. There are three shorter (2.10 Å) and three longer (2.23 Å) Co–O bond lengths. There are twelve inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–59°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three MnO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of P–O bond distances ranging from 1.54–1.57 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 LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one MnO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 51–60°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with three FeO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–58°. There are a spread of P–O bond distances ranging from 1.54–1.58 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 CoO6 octahedra, corners with two equivalent LiO6 octahedra, corners with two equivalent MnO6 octahedra, an edgeedge with one CoO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 52–57°. There are a spread of P–O bond di

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