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DOE OSTI2020

Materials Data on K2OsO5 by Materials Project

K2OsO5 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twelve inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of K–O bond distances ranging from 2.64–2.89 Å. In the second K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.58–3.33 Å. In the third K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.76–2.93 Å. In the fourth K1+ site, K1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of K–O bond distances ranging from 2.72–2.93 Å. In the fifth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.76–3.40 Å. In the sixth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.61–3.23 Å. In the seventh K1+ site, K1+ is bonded to seven O2- atoms to form distorted KO7 pentagonal bipyramids that share corners with three OsO5 trigonal bipyramids and edges with two OsO5 trigonal bipyramids. There are a spread of K–O bond distances ranging from 2.65–3.11 Å. In the eighth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.65–3.20 Å. In the ninth K1+ site, K1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of K–O bond distances ranging from 2.75–3.31 Å. In the tenth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.60–3.31 Å. In the eleventh K1+ site, K1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of K–O bond distances ranging from 2.59–3.00 Å. In the twelfth K1+ site, K1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of K–O bond distances ranging from 2.77–3.15 Å. There are six inequivalent Os8+ sites. In the first Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.78–1.84 Å. In the second Os8+ site, Os8+ is bonded in a trigonal bipyramidal geometry to five O2- atoms. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. In the third Os8+ site, Os8+ is bonded to five O2- atoms to form distorted OsO5 trigonal bipyramids that share a cornercorner with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.76–1.83 Å. In the fourth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share corners with two equivalent KO7 pentagonal bipyramids. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. In the fifth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.79–1.84 Å. In the sixth Os8+ site, Os8+ is bonded to five O2- atoms to form OsO5 trigonal bipyramids that share an edgeedge with one KO7 pentagonal bipyramid. There are a spread of Os–O bond distances ranging from 1.78–1.83 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the fifth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the seventh O2- site, O2- is bonded in a distorted single-bond geometry to two K1+ and one Os8+ atom. In the eighth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the thirteenth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the seventeenth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the eighteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twentieth O2- site, O2- is bonded in a distorted single-bond geometry to four K1+ and one Os8+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-third O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-fourth O2- site, O2- is bonded in a 4-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two K1+ and one Os8+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-eighth O2- site, O2- is bonded in a 1-coordinate geometry to three K1+ and one Os8+ atom. In the twenty-ninth O2- site, O2- is bonded in a 1-coordinate geometry to four K1+ and one Os8+ atom. In the thirtieth O2- site, O2- is bonded to three K1+ and one Os8+ atom to form a mixture of distorted edge and corner-sharing OK3Os tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Yb2TiO5 by Materials Project

Yb2TiO5 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are ten inequivalent Yb3+ sites. In the first Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.18–2.41 Å. In the second Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.21–2.37 Å. In the third Yb3+ site, Yb3+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.26–2.39 Å. In the fourth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.14–2.49 Å. In the fifth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.59 Å. In the sixth Yb3+ site, Yb3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Yb–O bond distances ranging from 2.17–2.47 Å. In the seventh Yb3+ site, Yb3+ is bonded to six O2- atoms to form distorted YbO6 octahedra that share corners with two equivalent YbO6 octahedra, a cornercorner with one TiO5 trigonal bipyramid, and an edgeedge with one TiO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 43–95°. There are a spread of Yb–O bond distances ranging from 2.13–2.50 Å. In the eighth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.20–2.69 Å. In the ninth Yb3+ site, Yb3+ is bonded to seven O2- atoms to form distorted YbO7 pentagonal bipyramids that share a cornercorner with one YbO7 pentagonal bipyramid, an edgeedge with one YbO7 pentagonal bipyramid, and an edgeedge with one TiO6 pentagonal pyramid. There are a spread of Yb–O bond distances ranging from 2.19–2.45 Å. In the tenth Yb3+ site, Yb3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Yb–O bond distances ranging from 2.24–2.60 Å. There are eight inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.88–2.24 Å. In the second Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.00 Å. In the third Ti4+ site, Ti4+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ti–O bond distances ranging from 1.89–2.32 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form distorted TiO6 pentagonal pyramids that share edges with two equivalent YbO7 pentagonal bipyramids. There are a spread of Ti–O bond distances ranging from 1.85–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded to five O2- atoms to form distorted TiO5 trigonal bipyramids that share corners with two equivalent YbO6 octahedra and edges with two equivalent YbO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Ti–O bond distances ranging from 1.85–2.14 Å. In the sixth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.83–2.15 Å. In the seventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.90–2.19 Å. In the eighth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.92–2.51 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with six OYb4 tetrahedra and edges with two equivalent OYb3Ti tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fourth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with four OYb4 tetrahedra, corners with two OYb2Ti2 trigonal pyramids, and edges with two OYb4 tetrahedra. In the fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 trigonal pyramids that share corners with two equivalent OYb3Ti tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the seventh O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form corner-sharing OYb3Ti tetrahedra. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to two equivalent Yb3+ and one Ti4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to three Yb3+ and one O2- atom. The O–O bond length is 1.76 Å. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the eleventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form OYb2Ti2 tetrahedra that share corners with two equivalent OYb4 tetrahedra, edges with three OYb3Ti tetrahedra, and an edgeedge with one OYb2Ti2 trigonal pyramid. In the twelfth O2- site, O2- is bonded to three Yb3+ and one Ti4+ atom to form distorted OYb3Ti tetrahedra that share corners with three OYb4 tetrahedra, a cornercorner with one OYb2Ti2 trigonal pyramid, and edges with three OYb2Ti2 tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Yb3+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.50 Å. In the sixteenth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with eight OYb4 tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to two equivalent Yb3+, one Ti4+, and two equivalent O2- atoms. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+, one Ti4+, and one O2- atom. The O–O bond length is 1.49 Å. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Yb3+ and two Ti4+ atoms. In the twentieth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-first O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form distorted OYb2Ti2 tetrahedra that share corners with four OYb2Ti2 tetrahedra and an edgeedge with one OYb4 tetrahedra. In the twenty-second O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 trigonal pyramids. In the twenty-third O2- site, O2- is bonded to two Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-fourth O2- site, O2- is bonded to four Yb3+ atoms to form OYb4 tetrahedra that share corners with four OYb4 tetrahedra and an edgeedge with one OYb2Ti2 tetrahedra. In the twenty-fifth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to three Yb3+ and one Ti4+ atom. In the twenty-seventh O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of edge and corner-sharing OYb2Ti2 tetrahedra. In the twenty-eighth O2- site, O2- is bonded to two equivalent Yb3+ and two Ti4+ atoms to form a mixture of distorted edge and corner-sharing OYb2Ti2 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SiO4 by Materials Project

Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, corners with two equivalent LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.35 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.64 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two equivalent SiO4 tetrahedra, corners with three LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.10–2.27 Å. In the sixth Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.41 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.10 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one LiO5 square pyramid, corners with two equivalent SiO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.11 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.12 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO5 square pyramid, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.02 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.27 Å. In the thirteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.88–2.43 Å. In the fourteenth 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 2.04–2.41 Å. In the fifteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.85–2.17 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four SiO4 tetrahedra, and corners with two equivalent LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.86–2.13 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.35 Å. In the eighteenth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.50 Å. In the nineteenth Li1+ site, Li1+ is bonded to five O2- atoms to form distorted LiO5 square pyramids that share a cornercorner with one SiO4 tetrahedra, corners with two LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, edges with two SiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. In the twentieth 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 1.95–2.55 Å. In the twenty-first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one LiO5 square pyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.17 Å. In the twenty-second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.15 Å. In the twenty-third Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Li–O bond distances ranging from 1.90–2.33 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with three LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.89–2.13 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra and edges with two LiO4 tetrahedra. There is two shorter (1.63 Å) and two longer (1.67 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and an edgeedge with one LiO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.63–1.71 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There is one shorter (1.62 Å) and three longer (1.65 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one LiO5 square pyramid, corners with five LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, and an edgeedge with one LiO5 square pyramid. There are a spread of Si–O bond distances ranging from 1.64–1.68 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with six LiO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.67 Å. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with five LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.63–1.69 Å. There are twenty-four inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the third O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted corner-sharing OLi5Si octahedra. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the sixth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi4Si trigonal bipyramids and an edgeedge with one OLi3Si tetrahedra. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eighth O2- site, O2- is bonded to five Li1+ and one Si4+ atom to form distorted edge-sharing OLi5Si pentagonal pyramids. In the ninth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted tetrahedral geometry to three Li1+ and one Si4+ atom. In the twelfth O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4Si trigonal bipyramids. The corner-sharing octahedra tilt angles range from 51–61°. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one Si4+ atom. In the fifteenth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi3Si tetrahedra. In the sixteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 5-coordinate geometry to four Li1+ and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to four Li1+ and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded to four Li1+ and one Si4+ atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent OLi3Si tetrahedra and corners with two equivalent OLi4Si trigonal bipyramids. In the twenty-third O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to four Li1+ and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaCa3SmP3O12F by Materials Project

NaCa3SmP3O12F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.49–2.96 Å. In the second Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. In the third Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.46–2.93 Å. In the fourth Na1+ site, Na1+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Na–O bond distances ranging from 2.43–2.95 Å. There are twelve inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.40–2.98 Å. In the second Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.57 Å. The Ca–F bond length is 2.42 Å. In the third Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.63 Å. The Ca–F bond length is 2.40 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to six O2- and one F1- atom. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. The Ca–F bond length is 2.34 Å. In the fifth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.59 Å. The Ca–F bond length is 2.40 Å. In the sixth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.65 Å. The Ca–F bond length is 2.39 Å. In the seventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with three CaO6F pentagonal bipyramids, corners with three SmO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.33–2.61 Å. The Ca–F bond length is 2.39 Å. In the eighth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with three CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.36–2.64 Å. The Ca–F bond length is 2.34 Å. In the ninth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.43–2.90 Å. In the tenth Ca2+ site, Ca2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Ca–O bond distances ranging from 2.39–2.93 Å. In the eleventh Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.61 Å. The Ca–F bond length is 2.43 Å. In the twelfth Ca2+ site, Ca2+ is bonded to six O2- and one F1- atom to form distorted CaO6F pentagonal bipyramids that share corners with five CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.35–2.62 Å. The Ca–F bond length is 2.36 Å. There are four inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.35–2.54 Å. The Sm–F bond length is 2.32 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share a cornercorner with one SmO6F pentagonal bipyramid, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.35–2.60 Å. The Sm–F bond length is 2.31 Å. In the third Sm3+ site, Sm3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sm–O bond distances ranging from 2.41–2.84 Å. In the fourth Sm3+ site, Sm3+ is bonded to six O2- and one F1- atom to form distorted SmO6F pentagonal bipyramids that share corners with two SmO6F pentagonal bipyramids, corners with four CaO6F pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. There are a spread of Sm–O bond distances ranging from 2.32–2.50 Å. The Sm–F bond length is 2.31 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 two CaO6F pentagonal bipyramids, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two CaO6F pentagonal bipyramids and corners with two SmO6F pentagonal bipyramids. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. 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 corners with three CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. 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 SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three CaO6F pentagonal bipyramids and an edgeedge with one CaO6F pentagonal bipyramid. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four CaO6F pentagonal bipyramids and an edgeedge with one SmO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one CaO6F pentagonal bipyramid, corners with two SmO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.55–1.57 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one SmO6F pentagonal bipyramid, corners with three CaO6F pentagonal bipyramids, and an edgeedge with one CaO6F pentagonal bipyramid. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are forty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one P5+ atom. In the second O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Sm3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to one Ca2+, two Sm3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Sm3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Sm3+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, one Ca2+, one Sm3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 1-coordinate geometry to one Na1+, two Ca2+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 1

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Al3P3H2O14F by Materials Project

Li3Al3P3H2O14F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.07–2.62 Å. The Li–F bond length is 1.96 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to five O2- and one F1- atom. There are a spread of Li–O bond distances ranging from 2.04–2.59 Å. The Li–F bond length is 1.95 Å. In the third Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.23 Å. There are a spread of Li–O bond distances ranging from 1.98–2.65 Å. In the fourth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.19 Å. There are a spread of Li–O bond distances ranging from 1.97–2.49 Å. In the fifth Li1+ site, Li1+ is bonded in a 7-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.24 Å. There are a spread of Li–O bond distances ranging from 1.99–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one H1+ and six O2- atoms. The Li–H bond length is 2.20 Å. There are a spread of Li–O bond distances ranging from 1.96–2.49 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with two AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Al–O bond distances ranging from 1.86–1.93 Å. The Al–F bond length is 1.92 Å. In the second Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. In the third Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with two AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Al–O bond distances ranging from 1.85–1.92 Å. The Al–F bond length is 1.92 Å. In the fourth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with two AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of Al–O bond distances ranging from 1.89–1.93 Å. The Al–F bond length is 1.90 Å. In the fifth Al3+ site, Al3+ is bonded to six O2- atoms to form AlO6 octahedra that share corners with two AlO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are a spread of Al–O bond distances ranging from 1.90–1.95 Å. In the sixth Al3+ site, Al3+ is bonded to five O2- and one F1- atom to form AlO5F octahedra that share corners with two AlO5F octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–46°. There are a spread of Al–O bond distances ranging from 1.88–1.93 Å. The Al–F bond length is 1.90 Å. There are six inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 34–51°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 31–50°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO6 octahedra. The corner-sharing octahedra tilt angles range from 35–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 34–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four AlO5F octahedra. The corner-sharing octahedra tilt angles range from 32–50°. There are a spread of P–O bond distances ranging from 1.53–1.56 Å. There are four inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 1.00 Å. In the second H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 1.00 Å. In the third H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 1.00 Å. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one Li1+ and one O2- atom. The H–O bond length is 0.99 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Al3+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Al3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the thirteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the sixteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted single-bond geometry to one Li1+, two Al3+, and one H1+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Al3+, and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a distorted T-shaped geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Li1+, one Al3+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. In the twenty-eighth O2- site, O2- is bonded in a 2-coordinate geometry to one Li1+, one Al3+, and one P5+ atom. There are two inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Al3+ atoms. In the second F1- site, F1- is bonded in a distorted trigonal non-coplanar geometry to one Li1+ and two Al3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Mn3P8O29 by Materials Project

Li6Mn3P8O29 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 to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.05 Å. In the second Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three MnO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 64–69°. There are a spread of Li–O bond distances ranging from 1.88–2.20 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.96–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.25–2.50 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.01–2.09 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.98–2.07 Å. In the ninth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.03–2.14 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.10 Å. In the eleventh Li1+ site, Li1+ is bonded in a 3-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.95–2.84 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one MnO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.10 Å. There are six inequivalent Mn4+ sites. In the first Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the second Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.89–1.97 Å. In the third Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.97 Å. In the fourth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.94 Å. In the fifth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.98 Å. In the sixth Mn4+ site, Mn4+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of Mn–O bond distances ranging from 1.90–1.98 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.50–1.62 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–44°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–51°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 43–48°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–46°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–54°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–47°. 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 MnO6 octahedra. The corner-sharing octahedra tilt angles range from 36–38°. There are a spread of P–O bond distances ranging from 1.50–1.57 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of P–O bond distances ranging from 1.50–1.58 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–49°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three MnO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–40°. There is one shorter (1.50 Å) and three longer (1.57 Å) P–O bond length. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two MnO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 42–55°. There are a spread of P–O bond distances ranging from 1.52–1.62 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn4+, and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the sixth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn4+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Mn4+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 120 degrees geometry to two P5+ atoms. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn4+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to two Li1+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a linear geometry to one Li1+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn4+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the twentieth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn4+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Mn4+, and one P5+ atom. In the twenty-second O2- site, O2- is

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 Ca5DyTi5Fe(SiO5)6 by Materials Project

Ca5DyTi5Fe(SiO5)6 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 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.67 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.65 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.75 Å. In the fifth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.66 Å. Dy3+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Dy–O bond distances ranging from 2.22–2.57 Å. There are five inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–41°. There are a spread of Ti–O bond distances ranging from 1.81–2.12 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.85–2.04 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–44°. There are a spread of Ti–O bond distances ranging from 1.86–2.09 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–39°. There are a spread of Ti–O bond distances ranging from 1.87–2.04 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There are a spread of Ti–O bond distances ranging from 1.88–2.04 Å. Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two TiO6 octahedra and corners with four SiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–44°. There are a spread of Fe–O bond distances ranging from 1.92–2.11 Å. There are six inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 37–56°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 40–55°. There are a spread of Si–O bond distances ranging from 1.64–1.66 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 41–55°. There is two shorter (1.65 Å) and two longer (1.66 Å) Si–O bond length. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. All Si–O bond lengths are 1.65 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–57°. There is one shorter (1.64 Å) and three longer (1.65 Å) Si–O bond length. In the sixth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four TiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–53°. All Si–O bond lengths are 1.65 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Ti4+, and one Si4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Dy3+, one Fe3+, and one Si4+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Dy3+, one Ti4+, and one Si4+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Dy3+, one Ti4+, and one Fe3+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the ninth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Fe3+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the fourteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Dy3+, one Fe3+, and one Si4+ atom. In the fifteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Ti4+, and one Fe3+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Dy3+, one Ti4+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to one Ca2+, one Dy3+, one Fe3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Ti4+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom. In the twenty-ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+ and two Ti4+ atoms. In the thirtieth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Ti4+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca8MgAl6Si5O28 by Materials Project

Ca8MgAl6Si5O28 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ca–O bond distances ranging from 2.19–2.66 Å. In the second Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.69 Å. In the third Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.30–2.63 Å. In the fourth Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.25–3.04 Å. In the fifth Ca2+ site, Ca2+ is bonded to seven O2- atoms to form distorted CaO7 pentagonal bipyramids that share a cornercorner with one AlO4 tetrahedra, corners with three SiO4 tetrahedra, a cornercorner with one CaO5 trigonal bipyramid, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.37–2.93 Å. In the sixth Ca2+ site, Ca2+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.85 Å. In the seventh Ca2+ site, Ca2+ is bonded to five O2- atoms to form distorted CaO5 trigonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, a cornercorner with one SiO4 tetrahedra, corners with two AlO4 tetrahedra, a cornercorner with one AlO5 trigonal bipyramid, an edgeedge with one SiO4 tetrahedra, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Ca–O bond distances ranging from 2.25–2.58 Å. In the eighth Ca2+ site, Ca2+ is bonded in a distorted pentagonal planar geometry to five O2- atoms. There are a spread of Ca–O bond distances ranging from 2.33–2.53 Å. Mg2+ is bonded to five O2- atoms to form distorted MgO5 trigonal bipyramids that share a cornercorner with one CaO7 pentagonal bipyramid, corners with three SiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Mg–O bond distances ranging from 1.90–2.41 Å. There are six inequivalent Al3+ sites. In the first Al3+ site, Al3+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Al–O bond distances ranging from 1.87–1.95 Å. In the second Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one SiO4 tetrahedra, corners with two AlO4 tetrahedra, a cornercorner with one CaO5 trigonal bipyramid, and an edgeedge with one SiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.80–2.00 Å. In the third Al3+ site, Al3+ is bonded to five O2- atoms to form AlO5 trigonal bipyramids that share a cornercorner with one AlO4 tetrahedra, a cornercorner with one SiO4 tetrahedra, an edgeedge with one CaO7 pentagonal bipyramid, and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.78–2.05 Å. In the fourth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, a cornercorner with one AlO5 trigonal bipyramid, and an edgeedge with one MgO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the fifth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra, a cornercorner with one CaO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.75–1.79 Å. In the sixth Al3+ site, Al3+ is bonded to four O2- atoms to form AlO4 tetrahedra that share corners with two SiO4 tetrahedra, a cornercorner with one CaO5 trigonal bipyramid, and a cornercorner with one AlO5 trigonal bipyramid. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. There are five inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with two AlO4 tetrahedra, and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.63–1.70 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two AlO5 trigonal bipyramids and an edgeedge with one CaO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.60–1.69 Å. In the third Si4+ site, Si4+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are a spread of Si–O bond distances ranging from 1.67–1.75 Å. In the fourth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, corners with two AlO4 tetrahedra, and a cornercorner with one MgO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the fifth Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share a cornercorner with one CaO7 pentagonal bipyramid, a cornercorner with one CaO5 trigonal bipyramid, a cornercorner with one MgO5 trigonal bipyramid, and an edgeedge with one AlO5 trigonal bipyramid. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one Al3+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one Al3+ atom. In the fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Ca2+ and one Si4+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ca2+ and one Al3+ atom. In the ninth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Mg2+, and one Al3+ atom. In the tenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Ca2+ and one Si4+ atom. In the thirteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Ca2+, one Al3+, and one O2- atom. The O–O bond length is 1.51 Å. In the fourteenth O2- site, O2- is bonded in a 1-coordinate geometry to two Ca2+, one Al3+, and one O2- atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to two Ca2+ and one Si4+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the nineteenth O2- site, O2- is bonded in a distorted T-shaped geometry to one Ca2+, one Mg2+, and one Si4+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-first O2- site, O2- is bonded in a bent 150 degrees geometry to one Al3+ and one Si4+ atom. In the twenty-second O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-third O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to two Ca2+ and two Al3+ atoms. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twenty-seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Ca2+, one Al3+, and one Si4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Ca2+, one Al3+, and one Si4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na2Ti7O15 by Materials Project

Na2Ti7O15 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.51 Å) and two longer (2.64 Å) Na–O bond lengths. In the second Na1+ site, Na1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are two shorter (2.50 Å) and two longer (2.63 Å) Na–O bond lengths. In the third Na1+ site, Na1+ is bonded in a square co-planar geometry to four O2- atoms. All Na–O bond lengths are 2.46 Å. In the fourth Na1+ site, Na1+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Na–O bond distances ranging from 2.53–3.00 Å. There are fourteen inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ 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 4–29°. There are a spread of Ti–O bond distances ranging from 1.83–2.23 Å. In the second Ti4+ site, Ti4+ 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 4–29°. There are a spread of Ti–O bond distances ranging from 1.84–2.20 Å. In the third Ti4+ site, Ti4+ 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 33–35°. There are a spread of Ti–O bond distances ranging from 1.77–2.28 Å. In the fourth Ti4+ site, Ti4+ 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 33–35°. There are a spread of Ti–O bond distances ranging from 1.78–2.28 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ti–O bond distances ranging from 1.84–2.19 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of edge and corner-sharing TiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–27°. There are a spread of Ti–O bond distances ranging from 1.85–2.18 Å. In the seventh Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the eighth Ti4+ site, Ti4+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Ti–O bond distances ranging from 1.82–2.22 Å. In the ninth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.33 Å. In the tenth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.76–2.33 Å. In the eleventh Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. In the twelfth Ti4+ site, Ti4+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Ti–O bond distances ranging from 1.78–2.27 Å. In the thirteenth Ti4+ site, Ti4+ 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 30–33°. There are a spread of Ti–O bond distances ranging from 1.82–2.18 Å. In the fourteenth Ti4+ site, Ti4+ 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 30–33°. There are a spread of Ti–O bond distances ranging from 1.81–2.24 Å. There are thirty inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the second O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+ and two Ti4+ atoms. In the third O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form ONa2Ti2 tetrahedra that share corners with four equivalent ONa2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the fourth O2- site, O2- is bonded to two equivalent Na1+ and two Ti4+ atoms to form ONa2Ti2 tetrahedra that share corners with four equivalent ONa2Ti2 tetrahedra, corners with six OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and an edgeedge with one OTi4 trigonal pyramid. In the fifth O2- site, O2- is bonded in a linear geometry to one Na1+ and two Ti4+ atoms. In the sixth O2- site, O2- is bonded in a linear geometry to one Na1+ and two Ti4+ atoms. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to three Ti4+ atoms. In the ninth O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the tenth O2- site, O2- is bonded to two Na1+ and two Ti4+ atoms to form distorted ONa2Ti2 tetrahedra that share corners with two equivalent ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and an edgeedge with one OTi4 trigonal pyramid. In the eleventh O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the twelfth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+ and two Ti4+ atoms. In the fifteenth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted linear geometry to two Ti4+ atoms. In the seventeenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the eighteenth O2- site, O2- is bonded in a distorted T-shaped geometry to three Ti4+ atoms. In the nineteenth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twentieth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share a cornercorner with one ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with two OTi4 trigonal pyramids. In the twenty-first O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the twenty-second O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three ONa2Ti2 tetrahedra, corners with three OTi4 trigonal pyramids, and edges with four OTi4 trigonal pyramids. In the twenty-third O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twenty-fourth O2- site, O2- is bonded in a 2-coordinate geometry to one Na1+ and two Ti4+ atoms. In the twenty-fifth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two ONa2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the twenty-sixth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with two ONa2Ti2 tetrahedra, corners with four OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with four OTi4 trigonal pyramids. In the twenty-seventh O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Ti4+ atoms. In the twenty-eighth O2- site, O2- is bonded in a distorted linear geometry to one Na1+ and two Ti4+ atoms. In the twenty-ninth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two OTi4 trigonal pyramids. In the thirtieth O2- site, O2- is bonded to four Ti4+ atoms to form distorted OTi4 trigonal pyramids that share corners with three OTi4 trigonal pyramids, an edgeedge with one ONa2Ti2 tetrahedra, and edges with two OTi4 trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnFeCo(PO4)3 by Materials Project

MnFeCo(PO4)3 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are four inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of Mn–O bond distances ranging from 1.91–2.26 Å. In the second Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.91–2.33 Å. In the third Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Mn–O bond distances ranging from 1.92–2.33 Å. In the fourth Mn2+ site, Mn2+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 47°. There are a spread of Mn–O bond distances ranging from 1.91–2.30 Å. There are four inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Fe–O bond distances ranging from 1.95–2.21 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with four MnO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.94–2.16 Å. In the third Fe3+ site, Fe3+ 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 PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.93–2.16 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form distorted FeO6 octahedra that share corners with four CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of Fe–O bond distances ranging from 1.94–2.17 Å. There are four inequivalent Co4+ sites. In the first Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Co–O bond distances ranging from 1.92–2.25 Å. In the second Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 pentagonal pyramids that share corners with two equivalent MnO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Co–O bond distances ranging from 1.91–2.33 Å. In the third Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent MnO6 octahedra, corners with two equivalent FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Co–O bond distances ranging from 1.87–2.12 Å. In the fourth Co4+ site, Co4+ is bonded to six O2- atoms to form distorted CoO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with two equivalent CoO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Co–O bond distances ranging from 1.92–2.27 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 FeO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There are a spread of P–O bond distances ranging from 1.53–1.57 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 three MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There is two shorter (1.53 Å) and two longer (1.58 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–54°. There is two shorter (1.54 Å) and two longer (1.57 Å) P–O bond length. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent MnO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two equivalent MnO6 octahedra, corners with two FeO6 octahedra, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 41–54°. There is two shorter (1.53 Å) and two longer (1.57 Å) P–O bond length. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, corners with three CoO6 octahedra, and an edgeedge with one CoO6 pentagonal pyramid. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of P–O bond distances ranging from 1.53–1.58 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, corners with two equivalent MnO6 octahedra, a cornercorner with one CoO6 pentagonal pyramid, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 40–56°. There are a spread of P–O bond distances ranging from 1.52–1.59 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one MnO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent FeO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–55°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, a cornercorner with one CoO6 octahedra, corners with two equivalent CoO6 pentagonal pyramids, and an edgeedge with one MnO6 octahedra. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.52–1.58 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two FeO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one CoO6 octahedra. The corner-sharing octahedra tilt angles range from 43–54°. There is two shorter (1.52 Å) and two longer (1.59 Å) P–O bond length. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two MnO6 octahedra, corners with two equivalent CoO6 octahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 42–56°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are thirty-six inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the third O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the seventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Mn2+, one Fe3+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to two Fe3+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 3-coordinate geometry to one Mn2+, one Fe3+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a 3-coordinate geometry to two Mn2+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Fe3+ and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Mn2+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Mn2+ and one P5+ atom. In the twentieth O2- site, O2- is bonded in a bent 150 degrees geometry to one Fe3+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a bent 120 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Co4+ and one P5+ atom. In the twenty-fifth O2- site, O2- is bonded in a 3-coordinate geometry to two Co4+ and one P5+ atom. In the twenty-sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Fe3+, one Co4+, and one P5+ atom. In the twenty-seventh O2- site, O2- is bo

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.89–2.31 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 65–72°. There are a spread of Li–O bond distances ranging from 1.85–2.41 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.38 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.88–2.23 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.22 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.92–2.13 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with three VO6 octahedra and corners with four PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 67–72°. There are a spread of Li–O bond distances ranging from 1.87–2.33 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.99–2.23 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.15–2.57 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.84–1.98 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.02 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.02 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra and corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.05 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.85–2.04 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–43°. There are a spread of P–O bond distances ranging from 1.48–1.61 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–47°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–45°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 31–34°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–34°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–53°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–40°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of P–O bond distances ranging from 1.49–1.60 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–48°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–35°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–34°. There are a spread of P–O bond distances ranging from 1.49–1.62 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–45°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 41–49°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–46°. There are a spread of P–O bond distances ranging from 1.51–1.61 Å. There are fifty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one Li1+ and one P5+ atom. In the second O2- site, O2- is bonded in a distorted bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted linear geometry to one Li1+ and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 2-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ ato

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5V3P8O29 by Materials Project

Li5V3P8O29 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.26 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.11 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.21 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.94–2.29 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four PO4 tetrahedra, an edgeedge with one LiO6 octahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.95–2.12 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.97–2.18 Å. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.19 Å. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with four PO4 tetrahedra, and an edgeedge with one VO6 octahedra. There are a spread of Li–O bond distances ranging from 1.96–2.18 Å. In the tenth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six PO4 tetrahedra and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 2.28–2.44 Å. There are six inequivalent V+4.33+ sites. In the first V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.87–2.02 Å. In the second V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the third V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. In the fourth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and an edgeedge with one LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.83–2.01 Å. In the fifth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.82–2.00 Å. In the sixth V+4.33+ site, V+4.33+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of V–O bond distances ranging from 1.88–2.01 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.50–1.60 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 36–52°. There are a spread of P–O bond distances ranging from 1.49–1.61 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–53°. There are a spread of P–O bond distances ranging from 1.48–1.62 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 32–35°. There are a spread of P–O bond distances ranging from 1.49–1.59 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 37–38°. There is one shorter (1.49 Å) and three longer (1.58 Å) P–O bond length. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–47°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the eighth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–47°. There are a spread of P–O bond distances ranging from 1.51–1.60 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.63 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one PO4 tetrahedra. The corner-sharing octahedra tilt angles range from 35–47°. There are a spread of P–O bond distances ranging from 1.48–1.63 Å. In the eleventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra. The corner-sharing octahedra tilt angles range from 29–32°. There are a spread of P–O bond distances ranging from 1.47–1.61 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with three VO6 octahedra and corners with three LiO4 tetrahedra. The corner-sharing octahedral tilt angles are 36°. There is one shorter (1.50 Å) and three longer (1.58 Å) P–O bond length. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one LiO6 octahedra, corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with two LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–46°. There are a spread of P–O bond distances ranging from 1.49–1.63 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two VO6 octahedra, a cornercorner with one PO4 tetrahedra, and corners with three LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 39–48°. There are a spread of P–O bond distances ranging from 1.50–1.61 Å. There are fifty-eight 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 bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the fourth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the fifth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the sixth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the seventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the eighth O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the ninth O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one V+4.33+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fourteenth O2- site, O2- is bonded in a single-bond geometry to one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one V+4.33+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a distorted bent 120 degrees geometry to two P5+ atoms. In the twentieth O2- site, O2- is bonded in a 3-coordinate geometry to two Li1+ and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a bent 150 degrees geometry to one V+4.33+ and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a d

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5Mn17(SiO16)2 by Materials Project

Li5Mn17(SiO16)2 is Hausmannite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 51–72°. There are a spread of Li–O bond distances ranging from 2.02–2.04 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.03–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share a cornercorner with one SiO6 octahedra and corners with eleven MnO6 octahedra. The corner-sharing octahedra tilt angles range from 43–74°. There are a spread of Li–O bond distances ranging from 2.04–2.09 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 53–66°. There are a spread of Li–O bond distances ranging from 2.02–2.07 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 52–70°. There are a spread of Li–O bond distances ranging from 1.99–2.08 Å. There are seventeen inequivalent Mn3+ sites. In the first Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.17 Å. In the second Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.18 Å. In the third Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 42–74°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fourth Mn3+ site, Mn3+ is bonded to four O2- atoms to form MnO4 tetrahedra that share corners with two SiO6 octahedra and corners with ten MnO6 octahedra. The corner-sharing octahedra tilt angles range from 48–71°. There are a spread of Mn–O bond distances ranging from 2.02–2.07 Å. In the fifth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.26 Å. In the sixth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, edges with two SiO6 octahedra, and edges with four MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.20 Å. In the seventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.23 Å. In the eighth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with three LiO4 tetrahedra, corners with three MnO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.04 Å. In the ninth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.90–2.01 Å. In the tenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.23 Å. In the eleventh Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–2.22 Å. In the twelfth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.95–2.20 Å. In the thirteenth Mn3+ site, Mn3+ is bonded to four O2- atoms to form corner-sharing MnO4 tetrahedra. The corner-sharing octahedra tilt angles range from 54–66°. There are a spread of Mn–O bond distances ranging from 2.05–2.09 Å. In the fourteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.94–2.24 Å. In the fifteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.27 Å. In the sixteenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.01 Å. In the seventeenth Mn3+ site, Mn3+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.96–2.25 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.80–1.86 Å. In the second Si4+ site, Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with two MnO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one SiO6 octahedra, and edges with five MnO6 octahedra. There are a spread of Si–O bond distances ranging from 1.76–1.90 Å. There are thirty-two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si tetrahedra that share corners with five OLiMn2Si trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and edges with two OMn3Si trigonal pyramids. In the second O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Mn3+ and one Si4+ atom. In the fourth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the fifth O2- site, O2- is bonded to three Mn3+ and one Si4+ atom to form distorted OMn3Si trigonal pyramids that share corners with two OMn4 tetrahedra, corners with two OLiMn2Si trigonal pyramids, edges with two OMn3Si tetrahedra, and an edgeedge with one OMn4 trigonal pyramid. In the sixth O2- site, O2- is bonded to one Li1+, one Mn3+, and two Si4+ atoms to form distorted OLiMnSi2 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMn2Si trigonal pyramid. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Mn3+, and two Si4+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the ninth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OMn4 trigonal pyramids, an edgeedge with one OLiMn2Si tetrahedra, and an edgeedge with one OLiMnSi2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twelfth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 trigonal pyramids that share corners with two OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the thirteenth O2- site, O2- is bonded to one Li1+, two Mn3+, and one Si4+ atom to form distorted OLiMn2Si tetrahedra that share corners with two OMn4 tetrahedra, corners with two OMn4 trigonal pyramids, and edges with two OLiMn2Si trigonal pyramids. In the fourteenth O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share corners with two OLiMn2Si tetrahedra, corners with two OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the fifteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the sixteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to four Mn3+ atoms. In the seventeenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the eighteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to four Mn3+ atoms. In the nineteenth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OLiMn2Si tetrahedra, corners with three OLiMn2Si trigonal pyramids, and an edgeedge with one OMn4 trigonal pyramid. In the twentieth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-first O2- site, O2- is bonded to four Mn3+ atoms to form distorted OMn4 tetrahedra that share a cornercorner with one OLiMn3 tetrahedra, corners with three OLiMn3 trigonal pyramids, and an edgeedge with one OMn4 tetrahedra. In the twenty-second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-third O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with three OMn4 tetrahedra, corners with four OLiMn2Si trigonal pyramids, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-fifth O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 trigonal pyramids that share corners with five OMn4 tetrahedra, a cornercorner with one OMn4 trigonal pyramid, and an edgeedge with one OLiMn3 trigonal pyramid. In the twenty-sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Mn3+ atoms. In the twenty-seventh O2- site, O2- is bonded to one Li1+ and three Mn3+ atoms to form distorted OLiMn3 tetrahedra t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ni2P2(CO7)2 by Materials Project

Na5Ni2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.72 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.35–2.91 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 64°. There are a spread of Na–O bond distances ranging from 2.33–2.79 Å. In the fourth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.33–2.76 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.95 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one NiO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one NiO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one NiO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.88 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the ninth 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 2.38–2.88 Å. In the tenth 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 2.39–2.73 Å. There are four inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.97–2.23 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, an edgeedge with one NaO7 pentagonal bipyramid, and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.02–2.20 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 1.99–2.19 Å. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form distorted NiO6 octahedra that share corners with two NaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Ni–O bond distances ranging from 2.01–2.21 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.28 Å) and two longer (1.30 Å) C–O bond length. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 34–50°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and edges with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 37–50°. 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 corners with four NiO6 octahedra and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 37–47°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Mn2P2(CO7)2 by Materials Project

Na5Mn2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.60 Å. In the second Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.31–2.81 Å. In the third Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one NaO7 pentagonal bipyramid, an edgeedge with one PO4 tetrahedra, a faceface with one MnO6 octahedra, and a faceface with one NaO7 pentagonal bipyramid. The corner-sharing octahedral tilt angles are 62°. There are a spread of Na–O bond distances ranging from 2.30–2.79 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.93 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.98 Å. In the sixth Na1+ site, Na1+ is bonded to seven O2- atoms to form distorted NaO7 pentagonal bipyramids that share a cornercorner with one MnO6 octahedra, corners with two PO4 tetrahedra, an edgeedge with one MnO6 octahedra, an edgeedge with one PO4 tetrahedra, and a faceface with one MnO6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Na–O bond distances ranging from 2.28–2.77 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.92 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.90 Å. In the ninth 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 2.43–2.63 Å. In the tenth 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 2.48–2.78 Å. There are four inequivalent Mn+2.50+ sites. In the first Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share a cornercorner with one NaO7 pentagonal bipyramid, corners with four PO4 tetrahedra, and edges with two NaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.04–2.36 Å. In the second Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and faces with two NaO7 pentagonal bipyramids. There are a spread of Mn–O bond distances ranging from 2.03–2.36 Å. In the third Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with two NaO7 pentagonal bipyramids, corners with four PO4 tetrahedra, and an edgeedge with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.37 Å. In the fourth Mn+2.50+ site, Mn+2.50+ is bonded to six O2- atoms to form distorted MnO6 octahedra that share corners with four PO4 tetrahedra and a faceface with one NaO7 pentagonal bipyramid. There are a spread of Mn–O bond distances ranging from 2.04–2.30 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.31 Å. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.27–1.32 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.33 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.28–1.32 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra, a cornercorner with one NaO7 pentagonal bipyramid, and edges with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–52°. 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 corners with four MnO6 octahedra and corners with two NaO7 pentagonal bipyramids. The corner-sharing octahedra tilt angles range from 41–55°. There are a spread of P–O bond distances ranging from 1.53–1.58 Å. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra, corners with two NaO7 pentagonal bipyramids, and an edgeedge with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 43–56°. There is two shorter (1.55 Å) and two longer (1.56 Å) P–O bond length. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four MnO6 octahedra and a cornercorner with one NaO7 pentagonal bipyramid. The corner-sharing octahedra tilt angles range from 45–52°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom. In the second O2- site, O2- is bonded to three Na1+ and one C4+ atom to form distorted corner-sharing ONa3C trigonal pyramids. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a distorted trigonal bipyramidal geometry to three Na1+, one Mn+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded to three Na1+, one Mn+2.50+, and one C4+ atom to form distorted corner-sharing ONa3MnC trigonal bipyramids. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Mn+2.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Na1+, one Mn+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Mn+2.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Mn+2.50+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Mn+2.50+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na5Ni2P2(CO7)2 by Materials Project

Na5Ni2P2(CO7)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are ten inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.28–2.86 Å. In the second Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.85 Å. In the third Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.86 Å. In the fourth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.34–2.89 Å. In the fifth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.33–2.91 Å. In the sixth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.85 Å. In the seventh Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.31–2.89 Å. In the eighth Na1+ site, Na1+ is bonded in a 7-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.27–2.88 Å. In the ninth 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 2.32–2.83 Å. In the tenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.36–2.82 Å. There are four inequivalent Ni+2.50+ sites. In the first Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 1.97–2.15 Å. In the second Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.05–2.20 Å. In the third Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.02–2.20 Å. In the fourth Ni+2.50+ site, Ni+2.50+ is bonded to six O2- atoms to form NiO6 octahedra that share corners with four PO4 tetrahedra. There are a spread of Ni–O bond distances ranging from 2.01–2.11 Å. There are four inequivalent C4+ sites. In the first C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.26 Å) and two longer (1.31 Å) C–O bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There are a spread of C–O bond distances ranging from 1.26–1.31 Å. In the fourth C4+ site, C4+ is bonded in a trigonal planar geometry to three O2- atoms. There is one shorter (1.29 Å) and two longer (1.30 Å) C–O bond length. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 34–49°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–48°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–45°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with four NiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to four Na1+ and one C4+ atom. In the second O2- site, O2- is bonded in a 3-coordinate geometry to two Na1+ and one C4+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the fourth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to three Na1+, one Ni+2.50+, and one C4+ atom. In the seventh O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ni+2.50+, and one P5+ atom. In the eighth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the ninth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the tenth O2- site, O2- is bonded in a 1-coordinate geometry to two equivalent Na1+, one Ni+2.50+, and one P5+ atom. In the eleventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the thirteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the fourteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the fifteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+2.50+, and one P5+ atom. In the sixteenth O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the seventeenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to two Na1+, one Ni+2.50+, and one P5+ atom. In the eighteenth O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+2.50+, and one P5+ atom. In the nineteenth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the twentieth O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the twenty-first O2- site, O2- is bonded in a 3-coordinate geometry to one Na1+, one Ni+2.50+, and one P5+ atom. In the twenty-second O2- site, O2- is bonded in a 1-coordinate geometry to three Na1+, one Ni+2.50+, and one P5+ atom. In the twenty-third O2- site, O2- is bonded in a 4-coordinate geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twenty-fourth O2- site, O2- is bonded in a distorted trigonal pyramidal geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twenty-fifth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twenty-sixth O2- site, O2- is bonded in a 1-coordinate geometry to two Na1+, one Ni+2.50+, and one C4+ atom. In the twenty-seventh O2- site, O2- is bonded in a 5-coordinate geometry to four Na1+ and one C4+ atom. In the twenty-eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Na1+ and one C4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiLa14(Cu3O14)2 by Materials Project

LiLa14(Cu3O14)2 is (La,Ba)CuO4-derived structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.92–2.40 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with four CuO6 octahedra. The corner-sharing octahedral tilt angles are 5°. There are a spread of Li–O bond distances ranging from 1.92–2.40 Å. There are fourteen inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.01 Å. In the second La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–3.01 Å. In the third La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.02 Å. In the fourth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.01 Å. In the fifth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–2.96 Å. In the sixth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.06 Å. In the seventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.31–3.02 Å. In the eighth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.35–3.02 Å. In the ninth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.30–3.02 Å. In the tenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.37–3.01 Å. In the eleventh La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.00 Å. In the twelfth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.33–2.96 Å. In the thirteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.32–3.02 Å. In the fourteenth La3+ site, La3+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of La–O bond distances ranging from 2.34–3.07 Å. There are six inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the third Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.87–2.45 Å. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.90–2.43 Å. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. In the sixth Cu+2.17+ site, Cu+2.17+ is bonded to six O2- atoms to form CuO6 octahedra that share a cornercorner with one LiO6 octahedra and corners with three CuO6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of Cu–O bond distances ranging from 1.88–2.44 Å. There are twenty-eight inequivalent O2- sites. In the first O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the third O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the fourth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the fifth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the sixth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the seventh O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the eighth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the ninth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the tenth O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedra tilt angles range from 0–1°. In the eleventh O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twelfth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms. In the thirteenth O2- site, O2- is bonded in a 5-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the fourteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the fifteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the sixteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the seventeenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the eighteenth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the nineteenth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twentieth O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-first O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-second O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form a mixture of distorted edge, face, and corner-sharing OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-third O2- site, O2- is bonded to four La3+ and two Cu+2.17+ atoms to form distorted OLa4Cu2 octahedra that share corners with two OLa4Cu2 octahedra, edges with two OLiLa4Cu octahedra, and faces with four OLa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-fourth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-fifth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-sixth O2- site, O2- is bonded in a 6-coordinate geometry to five La3+ and one Cu+2.17+ atom. In the twenty-seventh O2- site, O2- is bonded to one Li1+, four La3+, and one Cu+2.17+ atom to form a mixture of distorted edge, face, and corner-sharing OLiLa4Cu octahedra. The corner-sharing octahedral tilt angles are 0°. In the twenty-eighth O2- site, O2- is bonded in a 6-coordinate geometry to one Li1+ and five La3+ atoms.

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