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DOE OSTI2020

Materials Data on B84O11 by Materials Project

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

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K8Li31Al8O32 by Materials Project

K8Li31Al8O32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent K sites. In the first K site, K is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of K–O bond distances ranging from 2.87–3.26 Å. In the second K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. In the third K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.83–3.19 Å. In the fourth K site, K is bonded in a 2-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.76–3.21 Å. In the fifth K site, K is bonded in a 6-coordinate geometry to six O atoms. There are a spread of K–O bond distances ranging from 2.85–3.06 Å. In the sixth K site, K is bonded in a 2-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.89–3.18 Å. In the seventh K site, K is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of K–O bond distances ranging from 2.82–3.22 Å. In the eighth K site, K is bonded in a 5-coordinate geometry to five O atoms. There are a spread of K–O bond distances ranging from 2.85–3.11 Å. There are thirty-one inequivalent Li sites. In the first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.16 Å. In the second Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.91–2.34 Å. In the third Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.01–2.24 Å. In the fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with seven LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with three LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.93–2.10 Å. In the sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.09 Å. In the seventh Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.16 Å. In the eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.06 Å. In the ninth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two LiO4 tetrahedra, corners with two equivalent AlO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.07 Å. In the tenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.96–2.12 Å. In the eleventh Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.84–2.23 Å. In the twelfth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.93–2.11 Å. In the thirteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.87–2.08 Å. In the fourteenth Li site, Li is bonded in a 3-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.92–2.45 Å. In the fifteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.16 Å. In the sixteenth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.12 Å. In the seventeenth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 2.00–2.21 Å. In the eighteenth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.17 Å. In the nineteenth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.85–2.06 Å. In the twentieth Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one AlO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the twenty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the twenty-second Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.14 Å. In the twenty-third Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with four LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.92–2.04 Å. In the twenty-fourth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with five LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.91–2.03 Å. In the twenty-fifth Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with three LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.13 Å. In the twenty-sixth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two equivalent AlO4 tetrahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one AlO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.10 Å. In the twenty-seventh Li site, Li is bonded to four O atoms to form distorted LiO4 trigonal pyramids that share corners with two AlO4 tetrahedra, corners with six LiO4 tetrahedra, an edgeedge with one AlO4 tetrahedra, and edges with four LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the twenty-eighth Li site, Li is bonded to four O atoms to form LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one AlO4 tetrahedra, and edges with three LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.87–2.06 Å. In the twenty-ninth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.25 Å. In the thirtieth Li site, Li is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Li–O bond distances ranging from 1.96–2.39 Å. In the thirty-first Li site, Li is bonded to four O atoms to form distorted LiO4 tetrahedra that share corners with two AlO4 tetrahedra, corners with five LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one AlO4 tetrahedra, and edges with two LiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.91–2.14 Å. There are eight inequivalent Al sites. In the first Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with four LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.75–1.80 Å. In the second Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with seven LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with four LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.76–1.81 Å. In the third Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with five LiO4 tetrahedra, corners with two LiO4 trigonal pyramids, and edges with three LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.81 Å. In the fourth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with five LiO4 tetrahedra and edges with two LiO4 tetrahedra. There are a spread of Al–O bond distances ranging from 1.77–1.80 Å. In the fifth Al site, Al is bonded to four O atoms to form AlO4 tetrahed

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiMn2O4 by Materials Project

LiMn2O4 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighteen inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are two shorter (1.97 Å) and two longer (2.07 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are two shorter (1.98 Å) and two longer (2.07 Å) Li–O bond lengths. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.97–2.02 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the seventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are two shorter (2.00 Å) and two longer (2.08 Å) Li–O bond lengths. In the eighth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–63°. There is three shorter (1.97 Å) and one longer (1.98 Å) Li–O bond length. In the ninth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–65°. There are a spread of Li–O bond distances ranging from 1.98–2.08 Å. In the tenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 2.00–2.08 Å. In the eleventh Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–64°. There are a spread of Li–O bond distances ranging from 2.01–2.08 Å. In the twelfth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the thirteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the fourteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are two shorter (1.97 Å) and two longer (2.07 Å) Li–O bond lengths. In the fifteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the sixteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–64°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. In the seventeenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 54–62°. All Li–O bond lengths are 1.97 Å. In the eighteenth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with twelve MnO6 octahedra. The corner-sharing octahedra tilt angles range from 56–63°. There are a spread of Li–O bond distances ranging from 1.98–2.02 Å. There are thirty-six inequivalent Mn+3.50+ sites. In the first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. In the third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.16 Å. In the fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the tenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the eleventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the twelfth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the thirteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the fourteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the fifteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the sixteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.99 Å. In the seventeenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–1.98 Å. In the eighteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.97–2.21 Å. In the nineteenth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the twentieth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.13 Å. In the twenty-first Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the twenty-second Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.14 Å. In the twenty-third Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.93–2.14 Å. In the twenty-fourth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.22 Å. In the twenty-fifth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.12 Å. In the twenty-sixth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the twenty-seventh Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.98–2.21 Å. In the twenty-eighth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.92–2.15 Å. In the twenty-ninth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In the thirtieth Mn+3.50+ site, Mn+3.50+ is bonded to six O2- atoms to form MnO6 octahedra that share corners with six LiO4 tetrahedra and edges with six MnO6 octahedra. There are a spread of Mn–O bond distances ranging from 1.91–1.99 Å. In

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na20Zr11Si10(PO9)8 by Materials Project

Na20Zr11Si10(PO9)8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty inequivalent Na sites. In the first Na site, Na is bonded to four O atoms to form distorted NaO4 tetrahedra that share a cornercorner with one ZrO6 octahedra, a cornercorner with one PO4 tetrahedra, corners with three SiO4 tetrahedra, and an edgeedge with one ZrO6 octahedra. The corner-sharing octahedral tilt angles are 65°. There are a spread of Na–O bond distances ranging from 2.25–2.46 Å. In the second Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.18–2.91 Å. In the third Na site, Na is bonded in a distorted rectangular see-saw-like geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.74 Å. In the fourth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.19–2.82 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.85 Å. In the sixth Na site, Na is bonded in a distorted trigonal non-coplanar geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.22–2.33 Å. In the seventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.95 Å. In the eighth Na site, Na is bonded in a 1-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.32–2.72 Å. In the ninth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.79 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.44–2.86 Å. In the eleventh Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.17–2.76 Å. In the twelfth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.89 Å. In the thirteenth Na site, Na is bonded in a 4-coordinate geometry to four O atoms. There are a spread of Na–O bond distances ranging from 2.29–2.53 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.41–2.66 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.83 Å. In the sixteenth Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.88 Å. In the seventeenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.38–2.94 Å. In the eighteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.99 Å. In the nineteenth Na site, Na is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.40–2.80 Å. In the twentieth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.42–2.70 Å. There are eleven inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share a cornercorner with one NaO4 tetrahedra, corners with two PO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.19 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.21 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.24 Å. In the fourth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.93–2.33 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra, corners with four SiO4 tetrahedra, and an edgeedge with one NaO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.05–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.18 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.06–2.22 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.24 Å. In the tenth Zr site, Zr is bonded to six O atoms to form distorted ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.35 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.27 Å. There are ten inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–42°. There are a spread of Si–O bond distances ranging from 1.59–1.71 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 29–50°. There are a spread of Si–O bond distances ranging from 1.61–1.66 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 9–41°. There are a spread of Si–O bond distances ranging from 1.59–1.66 Å. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 21–43°. There is two shorter (1.64 Å) and two longer (1.65 Å) Si–O bond length. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 27–41°. There are a spread of Si–O bond distances ranging from 1.57–1.71 Å. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 20–43°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–40°. There is one shorter (1.63 Å) and three longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 11–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–44°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–49°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. There are eight inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra and a cornercorner with one NaO4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–28°. There are a spread of P–O bond distances ranging from 1.51–1.58 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with three ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 17–36°. There is one shorter (1.54 Å) and three longer (1.56 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 16–41°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–35°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 13–44°. There is three shorter (1.55 Å) and one longer (1.57 Å) P–O bond length. In the eighth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 23–37°. There is two shorter (1.54 Å) and two longer (1.56 Å) P–O bond length. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the second O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the third O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Zr and one P atom. In the sixth O site, O is bonded in a distorted trigonal planar geometry to one Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to three Na and one Si atom. In the eighth O site, O is bonded to four Na and one Si atom to form distorted edge-sharing ONa4Si trigonal bipyramids. In the ninth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a distorted see-saw-like geometry to three Na and one Si atom. In the eleventh O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na17Zr12Si11P7O72 by Materials Project

Na17Zr12Si11P7O72 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seventeen inequivalent Na sites. In the first Na site, Na is bonded in a distorted pentagonal planar geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.56 Å. In the second Na site, Na is bonded in a 6-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.40–3.04 Å. In the third Na site, Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.50–2.86 Å. In the fourth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.43–2.59 Å. In the fifth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.47–2.86 Å. In the sixth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.71 Å. In the seventh Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–3.01 Å. In the eighth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.51–2.93 Å. In the ninth Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.48–2.64 Å. In the tenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.86 Å. In the eleventh Na site, Na is bonded in a 5-coordinate geometry to five O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.98 Å. In the twelfth Na site, Na is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Na–O bond distances ranging from 2.46–2.85 Å. In the thirteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.98 Å. In the fourteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.34–2.84 Å. In the fifteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.39–2.76 Å. In the sixteenth Na site, Na is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Na–O bond distances ranging from 2.36–2.80 Å. In the seventeenth Na site, Na is bonded in a 3-coordinate geometry to three O atoms. There are a spread of Na–O bond distances ranging from 2.35–2.42 Å. There are twelve inequivalent Zr sites. In the first Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.30 Å. In the second Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.23 Å. In the third Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.26 Å. In the fourth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.27 Å. In the fifth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.23 Å. In the sixth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.04–2.29 Å. In the seventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.28 Å. In the eighth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.03–2.26 Å. In the ninth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.02–2.30 Å. In the tenth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with two PO4 tetrahedra and corners with four SiO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.26 Å. In the eleventh Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 1.99–2.28 Å. In the twelfth Zr site, Zr is bonded to six O atoms to form ZrO6 octahedra that share corners with three SiO4 tetrahedra and corners with three PO4 tetrahedra. There are a spread of Zr–O bond distances ranging from 2.01–2.25 Å. There are eleven inequivalent Si sites. In the first Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–41°. There are a spread of Si–O bond distances ranging from 1.62–1.66 Å. In the second Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 24–37°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. In the third Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–30°. There is three shorter (1.63 Å) and one longer (1.65 Å) Si–O bond length. In the fourth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–43°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the fifth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–34°. There is one shorter (1.63 Å) and three longer (1.64 Å) Si–O bond length. In the sixth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 28–39°. There are a spread of Si–O bond distances ranging from 1.63–1.66 Å. In the seventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 29–36°. There is three shorter (1.64 Å) and one longer (1.65 Å) Si–O bond length. In the eighth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–42°. There is two shorter (1.63 Å) and two longer (1.66 Å) Si–O bond length. In the ninth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 26–35°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the tenth Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 25–34°. There are a spread of Si–O bond distances ranging from 1.62–1.65 Å. In the eleventh Si site, Si is bonded to four O atoms to form SiO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 27–36°. There are a spread of Si–O bond distances ranging from 1.63–1.65 Å. There are seven inequivalent P sites. In the first P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the second P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the third P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–41°. There is two shorter (1.55 Å) and two longer (1.57 Å) P–O bond length. In the fourth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 22–34°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fifth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 18–35°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the sixth P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–42°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the seventh P site, P is bonded to four O atoms to form PO4 tetrahedra that share corners with four ZrO6 octahedra. The corner-sharing octahedra tilt angles range from 19–36°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. There are seventy-two inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the second O site, O is bonded in a distorted bent 150 degrees geometry to one Zr and one P atom. In the third O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the fourth O site, O is bonded in a 1-coordinate geometry to two Na, one Zr, and one P atom. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the sixth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the seventh O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eighth O site, O is bonded in a 4-coordinate geometry to two Na, one Zr, and one Si atom. In the ninth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the tenth O site, O is bonded in a 3-coordinate geometry to one Na, one Zr, and one Si atom. In the eleventh O site, O is bonded in a distorted trigonal bipyramidal geometry to three Na, one Zr, and one Si atom. In the twelfth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the thirteenth O site, O is bonded in a bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the fourteenth O site, O is bonded in a 2-coordinate geometry to one Na, one Zr, and one P atom. In the fifteenth O site, O is bonded in a distorted T-shaped geometry to one Na, one Zr, and one Si atom. In the sixteenth O site, O is bonded in a distorted bent 150 degrees geometry to one Na, one Zr, and one Si atom. In the seventeenth O site, O is bonded in a 5-coordinate geometry to three Na, one Zr, and one Si atom. In the eighteenth O site, O is bonded in a bent 150 degrees geometry to one Zr and one Si atom. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to two Na, one Zr, and one P atom. In the twentieth O site, O is

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiFe5O8 by Materials Project

LiFe5O8 is Spinel-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.12 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.20 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.05–2.21 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.03–2.20 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.06–2.20 Å. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.10–2.15 Å. In the seventh Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.08–2.14 Å. In the eighth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO4 tetrahedra and edges with six FeO6 octahedra. There are a spread of Li–O bond distances ranging from 2.07–2.16 Å. There are forty inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Fe–O bond distances ranging from 1.88–2.00 Å. In the second Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–60°. There are a spread of Fe–O bond distances ranging from 1.83–1.99 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.90–2.18 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.06 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.01 Å. In the seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–61°. There are a spread of Fe–O bond distances ranging from 1.92–1.94 Å. In the eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four LiO6 octahedra and corners with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–65°. There is one shorter (1.92 Å) and three longer (1.93 Å) Fe–O bond length. In the ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are a spread of Fe–O bond distances ranging from 1.91–1.93 Å. In the tenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–66°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the eleventh Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.11 Å. In the twelfth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.17 Å. In the thirteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.00 Å. In the fourteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.10 Å. In the fifteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with three LiO6 octahedra, and edges with three FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.92–2.14 Å. In the sixteenth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.01 Å. In the seventeenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.91–1.98 Å. In the eighteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 50–60°. There are a spread of Fe–O bond distances ranging from 1.87–1.99 Å. In the nineteenth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 49–61°. There are a spread of Fe–O bond distances ranging from 1.84–1.99 Å. In the twentieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.99 Å. In the twenty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–2.01 Å. In the twenty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.00–2.12 Å. In the twenty-third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.07 Å. In the twenty-fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the twenty-fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.12 Å. In the twenty-sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.94–1.99 Å. In the twenty-seventh Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 54–60°. There are a spread of Fe–O bond distances ranging from 1.89–1.96 Å. In the twenty-eighth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 51–64°. There are a spread of Fe–O bond distances ranging from 1.91–1.96 Å. In the twenty-ninth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with three LiO6 octahedra and corners with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Fe–O bond distances ranging from 1.89–1.92 Å. In the thirtieth Fe3+ site, Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two LiO6 octahedra and corners with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Fe–O bond distances ranging from 1.89–1.97 Å. In the thirty-first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the thirty-second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.99–2.05 Å. In the thirty-third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.98–2.11 Å. In the thirty-fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, an edgeedge with one LiO6 octahedra, and edges with five FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.00 Å. In the thirty-fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO4 tetrahedra, edges with two LiO6 octahedra, and edges with four FeO6 octahedra. There are a spread of Fe–O bond distances ranging from 1.96–2.02 Å. In the thirty-sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6Zn3(PS4)4 by Materials Project

Li6Zn3(PS4)4 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 S2- atoms to form distorted LiS4 tetrahedra that share corners with three ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.63 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.67 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.68 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.55–2.64 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.51 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.49 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.48 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.49 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with four ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.45 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.49 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.45 Å. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.52 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.50 Å. In the eighteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.46 Å. In the nineteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.50 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.48 Å. In the twenty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twenty-second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.41 Å. In the twenty-third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. There are twelve inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are one shorter (2.35 Å) and three longer (2.38 Å) Zn–S bond lengths. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.38 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.41 Å. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.39 Å. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.41 Å. In the ninth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.40 Å. In the tenth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.40 Å. In the eleventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.38 Å. In the twelfth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.36–2.40 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are two shorter (2.06 Å) and two longer (2.07 Å) P–S bond lengths. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four ZnS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.07 Å) P–S bond lengths. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with five LiS4 tetrahedra. There are three shorter (2.06 Å) and one longer (2.10 Å) P–S bond lengths. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four ZnS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.10 Å. In the seventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.03–2.08 Å. In the eighth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.10 Å. In the ninth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the tenth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. In the eleventh P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the twelfth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahe

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4Zn(PS4)2 by Materials Project

Li4Zn(PS4)2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are thirty-two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.66 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.54–2.71 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.64 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.64 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.54–2.75 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.67 Å. In the eighth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with three ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.61 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.43 Å. In the tenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.46 Å. In the eleventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.45 Å. In the twelfth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the thirteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.41 Å. In the fourteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.44 Å. In the fifteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.45 Å. In the sixteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.43 Å. In the seventeenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.51 Å. In the eighteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.48 Å. In the nineteenth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twentieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twenty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with six LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.46 Å. In the twenty-second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with seven LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.42 Å. In the twenty-third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.52 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.45 Å. In the twenty-sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.45 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.48 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.50 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.47 Å. In the thirtieth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three LiS4 tetrahedra, corners with three ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are three shorter (2.42 Å) and one longer (2.43 Å) Li–S bond lengths. In the thirty-first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two LiS4 tetrahedra, corners with two ZnS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.51 Å. In the thirty-second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two ZnS4 tetrahedra, corners with four LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.52 Å) Li–S bond lengths. There are eight inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with eight LiS4 tetrahedra. There are three shorter (2.35 Å) and one longer (2.37 Å) Zn–S bond lengths. In the second Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. In the third Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.39 Å. In the fourth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.33–2.41 Å. In the fifth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 Å. In the sixth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four LiS4 tetrahedra and corners with four PS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.38–2.40 Å. In the seventh Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with five LiS4 tetrahedra. There are two shorter (2.36 Å) and two longer (2.39 Å) Zn–S bond lengths. In the eighth Zn2+ site, Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four PS4 tetrahedra and corners with six LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.39 Å. There are sixteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.11 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the fourth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with nine LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.09 Å. In the fifth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with eleven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.02–2.08 Å. In the sixth P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one ZnS4 tetrahedra and corners with ten LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.01–2.12 Å. In the seventh P5+ site,

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Fe4Ni5P3 by Materials Project

Fe4Ni5P3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent Fe sites. In the first Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.77 Å. There are one shorter (2.25 Å) and one longer (2.38 Å) Fe–P bond lengths. In the second Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.77 Å. There are one shorter (2.24 Å) and one longer (2.38 Å) Fe–P bond lengths. In the third Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.51–2.77 Å. There are one shorter (2.25 Å) and one longer (2.38 Å) Fe–P bond lengths. In the fourth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.78 Å. There are one shorter (2.25 Å) and one longer (2.37 Å) Fe–P bond lengths. In the fifth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.78 Å. There are one shorter (2.25 Å) and one longer (2.36 Å) Fe–P bond lengths. In the sixth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.77 Å. There are one shorter (2.25 Å) and one longer (2.37 Å) Fe–P bond lengths. In the seventh Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.80 Å. There are one shorter (2.29 Å) and one longer (2.34 Å) Fe–P bond lengths. In the eighth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.76 Å. There are one shorter (2.27 Å) and one longer (2.35 Å) Fe–P bond lengths. In the ninth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.50–2.77 Å. There are one shorter (2.27 Å) and one longer (2.34 Å) Fe–P bond lengths. In the tenth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.79 Å. There are one shorter (2.28 Å) and one longer (2.34 Å) Fe–P bond lengths. In the eleventh Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.79 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Fe–P bond lengths. In the twelfth Fe site, Fe is bonded in a 2-coordinate geometry to five Ni and two P atoms. There are a spread of Fe–Ni bond distances ranging from 2.49–2.79 Å. There are one shorter (2.29 Å) and one longer (2.35 Å) Fe–P bond lengths. In the thirteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.53 Å) and one longer (2.62 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.27–2.33 Å. In the fourteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Fe–Ni bond distances ranging from 2.52–2.61 Å. There are a spread of Fe–P bond distances ranging from 2.27–2.32 Å. In the fifteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.28–2.31 Å. In the sixteenth Fe site, Fe is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are two shorter (2.52 Å) and one longer (2.61 Å) Fe–Ni bond lengths. There are a spread of Fe–P bond distances ranging from 2.28–2.32 Å. There are twenty inequivalent Ni sites. In the first Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. There are one shorter (2.52 Å) and two longer (2.69 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.22–2.34 Å. In the second Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. There are a spread of Ni–P bond distances ranging from 2.22–2.33 Å. In the third Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–2.71 Å. There are a spread of Ni–P bond distances ranging from 2.22–2.34 Å. In the fourth Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.51 Å) and one longer (2.61 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the fifth Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.52 Å) and one longer (2.61 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the sixth Ni site, Ni is bonded in a 3-coordinate geometry to seven Fe, three Ni, and three P atoms. The Ni–Ni bond length is 2.52 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.35 Å. In the seventh Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.54–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.20–2.34 Å. In the eighth Ni site, Ni is bonded in a 4-coordinate geometry to five Fe, five Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the ninth Ni site, Ni is bonded in a 4-coordinate geometry to five Fe, five Ni, and three P atoms. There are a spread of Ni–Ni bond distances ranging from 2.51–2.70 Å. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the tenth Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.53 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the eleventh Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.54 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the twelfth Ni site, Ni is bonded in a 3-coordinate geometry to six Fe, four Ni, and three P atoms. There are one shorter (2.54 Å) and one longer (2.62 Å) Ni–Ni bond lengths. There are a spread of Ni–P bond distances ranging from 2.21–2.34 Å. In the thirteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the fourteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.29–2.32 Å. In the fifteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. In the sixteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the seventeenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.33 Å. In the eighteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. In the nineteenth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. In the twentieth Ni site, Ni is bonded in a 4-coordinate geometry to three Ni and four P atoms. There are a spread of Ni–P bond distances ranging from 2.28–2.32 Å. There are twelve inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the second P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the third P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the fourth P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the fifth P site, P is bonded in a 9-coordinate geometry to two Fe and seven Ni atoms. In the sixth P site, P is bonded in a 9-coordinate geometry to two Fe and seven Ni atoms. In the seventh P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the eighth P site, P is bonded in a 9-coordinate geometry to three Fe and six Ni atoms. In the ninth P site, P is bonded in a 9-coordinate geometry to three Fe and six Ni atoms. In the tenth P site, P is bonded in a 9-coordinate geometry to four Fe and five Ni atoms. In the eleventh P site, P is bonded in a 9-coordinate geometry to three Fe and six Ni atoms. In the twelfth P site, P is bonded in a 9-coordinate geometry to three Fe and six Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Tl8Sb21As19(PbS17)4 by Materials Project

(Tl)7TlSb21As19(PbS17)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional and consists of seven thallium molecules and one TlSb21As19(PbS17)4 framework. In the TlSb21As19(PbS17)4 framework, Tl is bonded in a 1-coordinate geometry to one S atom. The Tl–S bond length is 3.26 Å. There are four inequivalent Pb sites. In the first Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.94–3.16 Å. In the second Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.83–3.30 Å. In the third Pb site, Pb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Pb–S bond distances ranging from 2.84–3.20 Å. In the fourth Pb site, Pb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Pb–S bond distances ranging from 2.90–3.23 Å. There are twenty-one inequivalent Sb sites. In the first Sb site, Sb is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.44–2.87 Å. In the second Sb site, Sb is bonded in a square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.98 Å. In the third Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.11 Å. In the fourth Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.49–2.94 Å. In the fifth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. In the sixth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.10 Å. In the seventh Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.52–2.99 Å. In the eighth Sb site, Sb is bonded in a 6-coordinate geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.19 Å. In the ninth Sb site, Sb is bonded in a 3-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.54–3.14 Å. In the tenth Sb site, Sb is bonded in a 5-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.47–2.61 Å. In the eleventh Sb site, Sb is bonded in a distorted rectangular see-saw-like geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.42–2.95 Å. In the twelfth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.47–3.03 Å. In the thirteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.49–3.11 Å. In the fourteenth Sb site, Sb is bonded in a 3-coordinate geometry to three S atoms. There are a spread of Sb–S bond distances ranging from 2.54–2.60 Å. In the fifteenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.55–3.10 Å. In the sixteenth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.52–3.01 Å. In the seventeenth Sb site, Sb is bonded in a distorted octahedral geometry to six S atoms. There are a spread of Sb–S bond distances ranging from 2.57–3.06 Å. In the eighteenth Sb site, Sb is bonded in a 5-coordinate geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.50–3.13 Å. In the nineteenth Sb site, Sb is bonded in a distorted square pyramidal geometry to five S atoms. There are a spread of Sb–S bond distances ranging from 2.46–3.04 Å. In the twentieth Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.05 Å. In the twenty-first Sb site, Sb is bonded in a 4-coordinate geometry to four S atoms. There are a spread of Sb–S bond distances ranging from 2.51–3.07 Å. There are nineteen inequivalent As sites. In the first As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are one shorter (2.30 Å) and two longer (2.31 Å) As–S bond lengths. In the second As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.37 Å. In the third As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.34 Å. In the fourth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the fifth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.35 Å. In the sixth As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.28–2.35 Å. In the seventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.36 Å. In the eighth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. In the ninth As site, As is bonded in a 4-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.42 Å. In the tenth As site, As is bonded in a trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.37 Å. In the eleventh As site, As is bonded in a 3-coordinate geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.24–2.39 Å. In the twelfth As site, As is bonded in a rectangular see-saw-like geometry to four S atoms. There are a spread of As–S bond distances ranging from 2.27–2.84 Å. In the thirteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.27–2.36 Å. In the fourteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.29–2.35 Å. In the fifteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. All As–S bond lengths are 2.31 Å. In the sixteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.25–2.35 Å. In the seventeenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.30–2.32 Å. In the eighteenth As site, As is bonded in a distorted T-shaped geometry to three S atoms. There are two shorter (2.31 Å) and one longer (2.32 Å) As–S bond lengths. In the nineteenth As site, As is bonded in a distorted trigonal non-coplanar geometry to three S atoms. There are a spread of As–S bond distances ranging from 2.26–2.37 Å. There are sixty-eight inequivalent S sites. In the first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the second S site, S is bonded in a 3-coordinate geometry to one Pb, one Sb, and one As atom. In the third S site, S is bonded in an L-shaped geometry to two Sb atoms. In the fourth S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the fifth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the sixth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the seventh S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the eighth S site, S is bonded in a distorted water-like geometry to one Sb and two As atoms. In the ninth S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the tenth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the eleventh S site, S is bonded in a 3-coordinate geometry to two Sb and one As atom. In the twelfth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fourteenth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the fifteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the sixteenth S site, S is bonded in a 3-coordinate geometry to three Sb atoms. In the seventeenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the eighteenth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the nineteenth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twentieth S site, S is bonded in a distorted L-shaped geometry to one Pb and two As atoms. In the twenty-first S site, S is bonded in a water-like geometry to two As atoms. In the twenty-second S site, S is bonded in a distorted L-shaped geometry to one Sb and one As atom. In the twenty-third S site, S is bonded in a distorted water-like geometry to two As atoms. In the twenty-fourth S site, S is bonded in a distorted L-shaped geometry to two Sb atoms. In the twenty-fifth S site, S is bonded in a water-like geometry to one Sb and one As atom. In the twenty-sixth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Sb and two As atoms. In the twenty-seventh S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the twenty-eighth S site, S is bonded in an L-shaped geometry to two Sb atoms. In the twenty-ninth S site, S is bonded in a 4-coordinate geometry to three Sb and one As atom. In the thirtieth S site, S is bonded in a distorted water-like geometry to one Pb and two Sb atoms. In the thirty-first S site, S is bonded in a distorted water-like geometry to one Pb, one Sb, and one As atom. In the thirty-second S site, S is bonded in a water-like geometry to one Sb and one As atom. In the thirty-third S site, S is bonded in a 2-coordinate geometry to two Sb and one As atom. In the thirty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to one Pb and two Sb atoms. In the thirty-fifth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the thirty-sixth S site, S is bonded in a 4-coordinate geometry to one Tl, one Pb, and two Sb atoms. In the thirty-seventh S site, S is bonded in a distorted single-bond geometry to one Pb and one As atom. In the thirty-eighth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the thirty-ninth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the fortieth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-first S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-second S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-third S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fourth S site, S is bonded in a distorted trigonal non-coplanar geometry to two Sb and one As atom. In the forty-fifth S site, S is bonded in an L-shaped geometry to one Sb and one As atom. In the forty-sixth S site, S is bonded in a distorted see-saw-like geometry to one Pb, two Sb, and one As atom. In the forty-seventh S site, S is bonded in a distorted water-like geometry to one Pb and one As atom. In the forty-eighth S site, S is bonded in a 2-coordinate geometry to two Sb atoms. In the forty-ninth S site, S is bonded in a distorted trigonal non-coplanar geometry t

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NaLi3Ti2Fe2(PO4)6 by Materials Project

NaLi3Ti2Fe2(PO4)6 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.42–2.69 Å. In the second Na1+ site, Na1+ is bonded in a hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.65–2.71 Å. In the third Na1+ site, Na1+ is bonded in a distorted hexagonal planar geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.44–2.63 Å. There are nine inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two TiO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 62–69°. There are a spread of Li–O bond distances ranging from 1.94–2.13 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–70°. There are a spread of Li–O bond distances ranging from 1.95–2.11 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 2.03–2.15 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 61–71°. There are a spread of Li–O bond distances ranging from 1.95–2.13 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 1.92–2.28 Å. In the sixth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share a cornercorner with one TiO6 octahedra, a cornercorner with one FeO6 octahedra, corners with four PO4 tetrahedra, and an edgeedge with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 63–68°. There are a spread of Li–O bond distances ranging from 1.94–2.11 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 2.01–2.20 Å. In the eighth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 2.05–2.13 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 1.97–2.14 Å. There are six inequivalent Ti4+ sites. In the first Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.97 Å. In the second Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Ti–O bond distances ranging from 1.87–2.10 Å. In the third Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.91–2.02 Å. In the fourth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–1.98 Å. In the fifth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. There are a spread of Ti–O bond distances ranging from 1.85–2.13 Å. In the sixth Ti4+ site, Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Ti–O bond distances ranging from 1.92–2.03 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 a cornercorner with one LiO4 tetrahedra, corners with six PO4 tetrahedra, and corners with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.94–2.15 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.99–2.07 Å. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.96–2.11 Å. In the fourth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra and a cornercorner with one LiO4 trigonal pyramid. There are a spread of Fe–O bond distances ranging from 1.92–2.15 Å. In the fifth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.14 Å. In the sixth Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six PO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.95–2.08 Å. There are eighteen inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra and corners with three TiO6 octahedra. The corner-sharing octahedra tilt angles range from 24–41°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the second P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–41°. There is one shorter (1.53 Å) and three longer (1.55 Å) P–O bond length. In the third P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–43°. There are a spread of P–O bond distances ranging from 1.52–1.56 Å. In the fourth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–47°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the fifth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 23–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the sixth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 tetrahedra. The corner-sharing octahedra tilt angles range from 26–44°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the seventh P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one FeO6 octahedra, corners with three TiO6 octahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 24–47°. 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 TiO6 octahedra, corners with three FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 27–46°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the ninth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 22–42°. There are a spread of P–O bond distances ranging from 1.51–1.57 Å. In the tenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra, corners with two FeO6 octahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 24–47°. 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 corners with two TiO6 octahedra, corners with two FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and corners with two LiO4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.54–1.58 Å. In the twelfth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–42°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the thirteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share a cornercorner with one TiO6 octahedra, corners with three FeO6 octahedra, a cornercorner with one LiO4 tetrahedra, and a cornercorner with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.54–1.56 Å. In the fourteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 27–39°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the fifteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 30–41°. There are a spread of P–O bond distances ranging from 1.52–1.57 Å. In the sixteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–45°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. In the seventeenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 26–48°. There are a spread of P–O bond distances ranging from 1.54–1.57 Å. In the eighteenth P5+ site, P5+ is bonded to four O2- atoms to form PO4 tetrahedra that share corners with two TiO6 octahedra and corners with two FeO6 octahedra. The corner-sharing octahedra tilt angles range from 25–44°. There are a spread of P–O bond distances ranging from 1.53–1.57 Å. There are seventy-two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the second O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the third O2- site, O2- is bonded in a distorted trigonal planar geometry to one Li1+, one Ti4+, and one P5+ atom. In the fourth O2- site, O2- is bonded

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sc15(In5Rh2)4 by Materials Project

Sc15(Rh2In5)4 crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are thirty inequivalent Sc sites. In the first Sc site, Sc is bonded in a 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (2.97 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the second Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the third Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.98 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.41 Å. In the fourth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.40 Å. In the fifth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (3.05 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.37 Å. In the sixth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (3.10 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.10–3.38 Å. In the seventh Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.41 Å. In the eighth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.40 Å. In the ninth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (2.99 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.41 Å. In the tenth Sc site, Sc is bonded in a 3-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.79 Å) and one longer (2.98 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.38 Å. In the eleventh Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.75 Å) and one longer (3.01 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.14–3.40 Å. In the twelfth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.42 Å. In the thirteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.42 Å. In the fourteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.72 Å) and one longer (3.00 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.42 Å. In the fifteenth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.74 Å) and one longer (3.06 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.11–3.36 Å. In the sixteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the seventeenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.43 Å. In the eighteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.43 Å. In the nineteenth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.45 Å. In the twentieth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.78 Å) and one longer (3.04 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.40 Å. In the twenty-first Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.79 Å) and one longer (3.14 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.12–3.41 Å. In the twenty-second Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.03–3.43 Å. In the twenty-third Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-fourth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.11–3.42 Å. In the twenty-fifth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.06–3.40 Å. In the twenty-sixth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.73 Å. There are a spread of Sc–In bond distances ranging from 3.07–3.42 Å. In the twenty-seventh Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-eighth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and eight In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.42 Å. In the twenty-ninth Sc site, Sc is bonded in a 2-coordinate geometry to two equivalent Rh and six In atoms. Both Sc–Rh bond lengths are 2.74 Å. There are a spread of Sc–In bond distances ranging from 3.04–3.22 Å. In the thirtieth Sc site, Sc is bonded in a 2-coordinate geometry to three Rh and eight In atoms. There are two shorter (2.77 Å) and one longer (3.12 Å) Sc–Rh bond lengths. There are a spread of Sc–In bond distances ranging from 3.13–3.39 Å. There are eleven inequivalent Rh sites. In the first Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.88–2.96 Å. In the second Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the third Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the fourth Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are one shorter (2.95 Å) and two longer (2.96 Å) Rh–In bond lengths. In the fifth Rh site, Rh is bonded in a 9-coordinate geometry to six Sc and three In atoms. There are a spread of Rh–In bond distances ranging from 2.87–2.94 Å. In the sixth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are a spread of Rh–In bond distances ranging from 2.70–2.73 Å. In the seventh Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are two shorter (2.73 Å) and four longer (2.74 Å) Rh–In bond lengths. In the eighth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. All Rh–In bond lengths are 2.73 Å. In the ninth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are four shorter (2.73 Å) and two longer (2.74 Å) Rh–In bond lengths. In the tenth Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. There are a spread of Rh–In bond distances ranging from 2.72–2.74 Å. In the eleventh Rh site, Rh is bonded in a 9-coordinate geometry to three Sc and six In atoms. All Rh–In bond lengths are 2.72 Å. There are twenty inequivalent In sites. In the first In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.87 Å. In the second In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.93–3.37 Å. In the third In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the fourth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the fifth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.92–3.36 Å. In the sixth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.91–3.36 Å. In the seventh In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.94–3.36 Å. In the eighth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are a spread of In–In bond distances ranging from 2.95–3.36 Å. In the ninth In site, In is bonded in a 1-coordinate geometry to three Sc, two Rh, and three In atoms. There are one shorter (2.95 Å) and one longer (3.38 Å) In–In bond lengths. In the tenth In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.89 Å. In the eleventh In site, In is bonded in a 10-coordinate geometry to six Sc, three Rh, and one In atom. The In–In bond length is 2.89 Å. In the twelfth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the thirteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the fourteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.96 Å) and one longer (3.26 Å) In–In bond lengths. In the fifteenth In site, In is bonded in a 1-coordinate geometry to six Sc, two Rh, and four In atoms. There are one shorter (2.93 Å) and one longer (3.25 Å) In–In bond lengths. In the sixteenth In site, In is bonded in a 9-coordinate geometry to six Sc and three In atoms. In the seventeenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.35 Å. In the eighteenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.35 Å. In the nineteenth In site, In is bonded in a 10-coordinate geometry to six Sc and four In atoms. The In–In bond length is 3.34 Å. In the twentieth In site, In is bonded in a 9-coordinate geometry to six Sc and three In atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Cr23Ga26Fe3 by Materials Project

Cr23Fe3Ga26 is Bergman Structure: Mg32(Al,Zn)49 Bergman-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-three inequivalent Cr sites. In the first Cr site, Cr is bonded in a 12-coordinate geometry to three Cr, two Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.74–2.81 Å. Both Cr–Fe bond lengths are 2.57 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.69 Å. In the second Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.55–2.84 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.70 Å. In the third Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. The Cr–Fe bond length is 2.58 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.71 Å. In the fourth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.52–2.82 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.73 Å. In the fifth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.82 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the sixth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.56–2.83 Å. The Cr–Fe bond length is 2.61 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.70 Å. In the seventh Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.52 Å) and one longer (2.80 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.61–2.71 Å. In the eighth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are a spread of Cr–Cr bond distances ranging from 2.50–2.80 Å. There are a spread of Cr–Ga bond distances ranging from 2.59–2.71 Å. In the ninth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.54–2.73 Å. In the tenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. There are one shorter (2.54 Å) and one longer (2.56 Å) Cr–Cr bond lengths. The Cr–Fe bond length is 2.74 Å. There are a spread of Cr–Ga bond distances ranging from 2.55–2.73 Å. In the eleventh Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, one Fe, and seven Ga atoms. Both Cr–Cr bond lengths are 2.54 Å. The Cr–Fe bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.56–2.69 Å. In the twelfth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr and seven Ga atoms. There are two shorter (2.53 Å) and one longer (2.79 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.58–2.72 Å. In the thirteenth Cr site, Cr is bonded to four Cr, two Fe, and six Ga atoms to form CrCr4Ga6Fe2 cuboctahedra that share faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.44–2.58 Å. There are one shorter (2.57 Å) and one longer (2.58 Å) Cr–Fe bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.62–2.64 Å. In the fourteenth Cr site, Cr is bonded to five Cr, one Fe, and six Ga atoms to form CrCr5Ga6Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two GaCr11Fe cuboctahedra. There are a spread of Cr–Cr bond distances ranging from 2.47–2.55 Å. The Cr–Fe bond length is 2.56 Å. There are a spread of Cr–Ga bond distances ranging from 2.62–2.65 Å. In the fifteenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Cr bond length is 2.75 Å. The Cr–Fe bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.51–2.73 Å. In the sixteenth Cr site, Cr is bonded in a 12-coordinate geometry to four Cr, two Fe, and six Ga atoms. Both Cr–Fe bond lengths are 2.73 Å. There are a spread of Cr–Ga bond distances ranging from 2.50–2.71 Å. In the seventeenth Cr site, Cr is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Cr–Fe bond length is 2.72 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.71 Å. In the eighteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.74 Å) and one longer (2.75 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.55–2.72 Å. In the nineteenth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are one shorter (2.72 Å) and one longer (2.73 Å) Cr–Cr bond lengths. There are a spread of Cr–Ga bond distances ranging from 2.54–2.72 Å. In the twentieth Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.75 Å. There are a spread of Cr–Ga bond distances ranging from 2.52–2.70 Å. In the twenty-first Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. The Cr–Cr bond length is 2.71 Å. There are a spread of Cr–Ga bond distances ranging from 2.53–2.72 Å. In the twenty-second Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.72 Å. In the twenty-third Cr site, Cr is bonded in a 12-coordinate geometry to six Cr and six Ga atoms. There are a spread of Cr–Ga bond distances ranging from 2.51–2.71 Å. There are three inequivalent Fe sites. In the first Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. The Fe–Fe bond length is 2.69 Å. There are a spread of Fe–Ga bond distances ranging from 2.47–2.71 Å. In the second Fe site, Fe is bonded to six Cr and six Ga atoms to form distorted FeCr6Ga6 cuboctahedra that share a faceface with one CrCr5Ga6Fe cuboctahedra and a faceface with one GaCr11Fe cuboctahedra. There are a spread of Fe–Ga bond distances ranging from 2.48–2.71 Å. In the third Fe site, Fe is bonded in a 12-coordinate geometry to five Cr, one Fe, and six Ga atoms. There are a spread of Fe–Ga bond distances ranging from 2.47–2.69 Å. There are twenty-six inequivalent Ga sites. In the first Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.01 Å. In the second Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the third Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fourth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.65–3.02 Å. In the fifth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.64–3.03 Å. In the sixth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. There are a spread of Ga–Ga bond distances ranging from 2.62–3.04 Å. In the seventh Ga site, Ga is bonded in a 9-coordinate geometry to four Cr, two Fe, and three Ga atoms. In the eighth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the ninth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the tenth Ga site, Ga is bonded in a 1-coordinate geometry to six Cr and five Ga atoms. Both Ga–Ga bond lengths are 3.01 Å. In the eleventh Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the twelfth Ga site, Ga is bonded in a 1-coordinate geometry to five Cr, one Fe, and three Ga atoms. In the thirteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fourteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the fifteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the sixteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the seventeenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the eighteenth Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the nineteenth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twentieth Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-first Ga site, Ga is bonded in a 6-coordinate geometry to five Cr, one Fe, and one Ga atom. In the twenty-second Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and two Ga atoms. In the twenty-third Ga site, Ga is bonded in a 6-coordinate geometry to six Cr and one Ga atom. In the twenty-fourth Ga site, Ga is bonded in a 11-coordinate geometry to six Cr and one Ga atom. In the twenty-fifth Ga site, Ga is bonded to eleven Cr and one Fe atom to form GaCr11Fe cuboctahedra that share a faceface with one FeCr6Ga6 cuboctahedra and faces with two CrCr4Ga6Fe2 cuboctahedra. In the twenty-sixth Ga site, Ga is bonded to ten Cr and two Fe atoms to form GaCr10Fe2 cuboctahedra that share faces with two CrCr4Ga6Fe2 cuboctahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Na7As11O31 by Materials Project

Na7As11O31 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are twenty-one 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 2.35–2.76 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with four AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with four AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of Na–O bond distances ranging from 2.33–2.80 Å. In the third Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of Na–O bond distances ranging from 2.29–2.65 Å. In the fourth Na1+ site, Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with six AsO6 octahedra, a cornercorner with one AsO4 tetrahedra, corners with two AsO5 trigonal bipyramids, and an edgeedge with one AsO4 tetrahedra. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of Na–O bond distances ranging from 2.27–2.65 Å. In the fifth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 44–58°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.26–2.70 Å. In the seventh 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 2.35–2.80 Å. In the eighth Na1+ site, Na1+ is bonded to five O2- atoms to form distorted NaO5 trigonal bipyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–62°. There are a spread of Na–O bond distances ranging from 2.28–2.64 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 2.25–2.68 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 2.25–2.70 Å. In the eleventh 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 2.26–2.70 Å. In the twelfth 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 2.28–2.63 Å. In the thirteenth 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 2.27–2.62 Å. In the fourteenth 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 2.28–2.70 Å. In the fifteenth Na1+ site, Na1+ is bonded to five O2- atoms to form NaO5 square pyramids that share corners with eight AsO6 octahedra and corners with two AsO5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Na–O bond distances ranging from 2.34–2.62 Å. In the sixteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.30–2.70 Å. In the seventeenth 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 2.28–2.70 Å. In the eighteenth 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 2.25–2.69 Å. In the nineteenth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to seven O2- atoms. There are a spread of Na–O bond distances ranging from 2.25–2.94 Å. In the twentieth Na1+ site, Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Na–O bond distances ranging from 2.29–2.68 Å. In the twenty-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 2.28–2.69 Å. There are thirty-three inequivalent As5+ sites. In the first As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 46–61°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the second As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–61°. There are a spread of As–O bond distances ranging from 1.80–1.96 Å. In the third As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the fourth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the fifth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two NaO5 square pyramids, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.83–1.93 Å. In the sixth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share corners with two NaO6 octahedra, a cornercorner with one NaO5 trigonal bipyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedra tilt angles range from 55–71°. There are a spread of As–O bond distances ranging from 1.78–1.87 Å. In the seventh As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.77–1.86 Å. In the eighth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with three AsO6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are a spread of As–O bond distances ranging from 1.85–1.92 Å. In the ninth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, and edges with three AsO6 octahedra. There are a spread of As–O bond distances ranging from 1.84–1.92 Å. In the tenth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the eleventh As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–59°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the twelfth As5+ site, As5+ is bonded to four O2- atoms to form AsO4 tetrahedra that share a cornercorner with one NaO6 octahedra, corners with three AsO6 octahedra, and an edgeedge with one NaO6 octahedra. The corner-sharing octahedra tilt angles range from 56–60°. There are a spread of As–O bond distances ranging from 1.67–1.77 Å. In the thirteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are a spread of As–O bond distances ranging from 1.83–2.00 Å. In the fourteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 48°. There are a spread of As–O bond distances ranging from 1.81–1.96 Å. In the fifteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share corners with two NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 47–55°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. In the sixteenth As5+ site, As5+ is bonded to five O2- atoms to form AsO5 trigonal bipyramids that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one AsO5 trigonal bipyramid, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of As–O bond distances ranging from 1.77–1.87 Å. In the seventeenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of As–O bond distances ranging from 1.83–1.94 Å. In the eighteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO5 square pyramid, a cornercorner with one NaO5 trigonal bipyramid, edges with two AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. There are a spread of As–O bond distances ranging from 1.82–1.93 Å. In the nineteenth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, and edges with two AsO6 octahedra. The corner-sharing octahedral tilt angles are 59°. There are a spread of As–O bond distances ranging from 1.83–2.00 Å. In the twentieth As5+ site, As5+ is bonded to six O2- atoms to form AsO6 octahedra that share a cornercorner with one NaO6 octahedra, corners with two AsO4 tetrahedra, an edgeedge with one AsO6 octahedra, and an edgeedge with one AsO5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 47°. There are a spread of As–O bond distances ranging from 1.81–1.97 Å. In the twenty-first As5+ site, As5+ is bonded to si

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ba6Cu34S27 by Materials Project

Ba6Cu34S27 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.76 Å. In the second Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.18–3.54 Å. In the third Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.15–3.41 Å. In the fourth Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Ba–S bond distances ranging from 3.16–3.40 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.73 Å. In the sixth Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine S2- atoms. There are a spread of Ba–S bond distances ranging from 3.17–3.46 Å. There are thirty-four inequivalent Cu+1.24+ sites. In the first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.93 Å. In the second Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.81 Å. In the third Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.38 Å. In the fourth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.43 Å. In the fifth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. In the sixth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.36 Å. In the seventh Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.39 Å. In the eighth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–2.97 Å. In the ninth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.33–2.43 Å. In the tenth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.38 Å. In the eleventh Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–3.02 Å. In the twelfth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.27–2.54 Å. In the thirteenth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.27–2.95 Å. In the fourteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.47 Å. In the fifteenth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.00 Å. In the sixteenth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted rectangular see-saw-like geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.87 Å. In the seventeenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the eighteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.39 Å. In the nineteenth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.88 Å. In the twentieth Cu+1.24+ site, Cu+1.24+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.29–2.93 Å. In the twenty-first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.51 Å. In the twenty-second Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.02 Å. In the twenty-third Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.26–2.54 Å. In the twenty-fourth Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.24–3.04 Å. In the twenty-fifth Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.38 Å. In the twenty-sixth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.45 Å. In the twenty-seventh Cu+1.24+ site, Cu+1.24+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Cu–S bond distances ranging from 2.25–2.96 Å. In the twenty-eighth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.30–2.39 Å. In the twenty-ninth Cu+1.24+ site, Cu+1.24+ is bonded in a distorted trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the thirtieth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.31–2.46 Å. In the thirty-first Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of edge and corner-sharing CuS4 tetrahedra. There are a spread of Cu–S bond distances ranging from 2.32–2.41 Å. In the thirty-second Cu+1.24+ site, Cu+1.24+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Cu–S bond distances ranging from 2.26–2.37 Å. In the thirty-third Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.24–2.82 Å. In the thirty-fourth Cu+1.24+ site, Cu+1.24+ is bonded to four S2- atoms to form a mixture of distorted edge and corner-sharing CuS4 trigonal pyramids. There are a spread of Cu–S bond distances ranging from 2.25–2.93 Å. There are twenty-seven inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the third S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the fifth S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.24+ atoms. In the sixth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the seventh S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the eighth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the ninth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the tenth S2- site, S2- is bonded in a distorted octahedral geometry to three Ba2+ and three Cu+1.24+ atoms. In the eleventh S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twelfth S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the thirteenth S2- site, S2- is bonded in a 2-coordinate geometry to three Ba2+ and two Cu+1.24+ atoms. In the fourteenth S2- site, S2- is bonded in a distorted water-like geometry to three Ba2+, two Cu+1.24+, and one S2- atom. The S–S bond length is 2.16 Å. In the fifteenth S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Ba2+ and one S2- atom. In the seventeenth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the eighteenth S2- site, S2- is bonded in a distorted octahedral geometry to three Ba2+ and three Cu+1.24+ atoms. In the nineteenth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twentieth S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the twenty-first S2- site, S2- is bonded in a 7-coordinate geometry to two Ba2+ and five Cu+1.24+ atoms. In the twenty-second S2- site, S2- is bonded in a 7-coordinate geometry to three Ba2+ and four Cu+1.24+ atoms. In the twenty-third S2- site, S2- is bonded in a 8-coordinate geometry to two Ba2+ and six Cu+1.24+ atoms. In the twenty-fourth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-fifth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-sixth S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms. In the twenty-seventh S2- site, S2- is bonded in a 7-coordinate geometry to one Ba2+ and six Cu+1.24+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on K2Ba3Sb4 by Materials Project

K2Ba3Sb4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are sixteen inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.56–3.72 Å. In the second K1+ site, K1+ is bonded in a 5-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.43–4.05 Å. In the third K1+ site, K1+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.64–3.99 Å. In the fourth K1+ site, K1+ is bonded in a distorted rectangular see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–3.71 Å. In the fifth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.63–4.06 Å. In the sixth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.10 Å. In the seventh K1+ site, K1+ is bonded to five Sb2- atoms to form KSb5 trigonal bipyramids that share corners with two equivalent BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 square pyramid, and an edgeedge with one BaSb5 trigonal bipyramid. There are a spread of K–Sb bond distances ranging from 3.52–3.92 Å. In the eighth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.49–4.02 Å. In the ninth K1+ site, K1+ is bonded in a distorted see-saw-like geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.52–3.87 Å. In the tenth K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.88 Å. In the eleventh K1+ site, K1+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.59–3.88 Å. In the twelfth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.55–3.68 Å. In the thirteenth K1+ site, K1+ is bonded in a 1-coordinate geometry to six Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.40–4.02 Å. In the fourteenth K1+ site, K1+ is bonded to five Sb2- atoms to form distorted KSb5 square pyramids that share a cornercorner with one BaSb6 octahedra, an edgeedge with one BaSb6 octahedra, and a faceface with one BaSb5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 38°. There are a spread of K–Sb bond distances ranging from 3.58–3.91 Å. In the fifteenth K1+ site, K1+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.53–3.79 Å. In the sixteenth K1+ site, K1+ is bonded in a 3-coordinate geometry to four Sb2- atoms. There are a spread of K–Sb bond distances ranging from 3.54–4.01 Å. There are twenty-four inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.43–3.61 Å. In the second Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.41–3.64 Å. In the third Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 square pyramids that share corners with two equivalent BaSb6 octahedra and an edgeedge with one KSb5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 26–50°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.82 Å. In the fourth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.47–3.76 Å. In the fifth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.54–3.65 Å. In the sixth Ba2+ site, Ba2+ is bonded to six Sb2- atoms to form distorted BaSb6 octahedra that share a cornercorner with one KSb5 square pyramid, corners with two equivalent BaSb5 square pyramids, corners with two equivalent BaSb5 trigonal bipyramids, and an edgeedge with one KSb5 square pyramid. There are a spread of Ba–Sb bond distances ranging from 3.51–3.90 Å. In the seventh Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.71 Å. In the eighth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted face, edge, and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.44–3.57 Å. In the ninth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent KSb5 trigonal bipyramids, corners with two BaSb5 trigonal bipyramids, an edgeedge with one BaSb5 trigonal bipyramid, and a faceface with one BaSb5 trigonal bipyramid. There are a spread of Ba–Sb bond distances ranging from 3.44–3.56 Å. In the tenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.39–3.69 Å. In the eleventh Ba2+ site, Ba2+ is bonded in a 4-coordinate geometry to four Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.40–3.72 Å. In the twelfth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.42–3.99 Å. In the thirteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.53–4.03 Å. In the fourteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.51–3.76 Å. In the fifteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.48–3.88 Å. In the sixteenth Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.55–3.66 Å. In the seventeenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form a mixture of distorted edge and corner-sharing BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.39–3.97 Å. In the eighteenth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.37–4.05 Å. In the nineteenth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with two equivalent BaSb6 octahedra and a faceface with one KSb5 square pyramid. The corner-sharing octahedra tilt angles range from 36–48°. There are a spread of Ba–Sb bond distances ranging from 3.38–3.92 Å. In the twentieth Ba2+ site, Ba2+ is bonded to five Sb2- atoms to form distorted BaSb5 trigonal bipyramids that share corners with three BaSb5 trigonal bipyramids, an edgeedge with one KSb5 trigonal bipyramid, and edges with two BaSb5 trigonal bipyramids. There are a spread of Ba–Sb bond distances ranging from 3.40–3.99 Å. In the twenty-first Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.38–3.83 Å. In the twenty-second Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.75 Å. In the twenty-third Ba2+ site, Ba2+ is bonded in a 6-coordinate geometry to six Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.49–3.67 Å. In the twenty-fourth Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to five Sb2- atoms. There are a spread of Ba–Sb bond distances ranging from 3.52–3.65 Å. There are thirty-two inequivalent Sb2- sites. In the first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+ and six Ba2+ atoms. In the third Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the fourth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.96 Å. In the fifth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.05 Å. In the sixth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.02 Å. In the seventh Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. There are one shorter (2.98 Å) and one longer (3.00 Å) Sb–Sb bond lengths. In the eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the ninth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the tenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+, two Ba2+, and two Sb2- atoms. In the eleventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.95 Å. In the twelfth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the fourteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, four Ba2+, and one Sb2- atom. In the fifteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to five K1+ and three Ba2+ atoms. In the sixteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to four K1+ and four Ba2+ atoms. In the seventeenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+ and six Ba2+ atoms. In the eighteenth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+ and five Ba2+ atoms. In the nineteenth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 2.98 Å. In the twentieth Sb2- site, Sb2- is bonded in a distorted pentagonal bipyramidal geometry to two K1+ and five Ba2+ atoms. In the twenty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to one K1+, five Ba2+, and one Sb2- atom. The Sb–Sb bond length is 3.06 Å. In the twenty-second Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-third Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. Both Sb–Sb bond lengths are 2.95 Å. In the twenty-fourth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. There are one shorter (2.96 Å) and one longer (2.99 Å) Sb–Sb bond lengths. In the twenty-fifth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to three K1+, three Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.96 Å. In the twenty-sixth Sb2- site, Sb2- is bonded in a 8-coordinate geometry to two K1+, four Ba2+, and two Sb2- atoms. The Sb–Sb bond length is 2.97 Å. In the twenty-seventh Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-eighth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the twenty-ninth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirtieth Sb2- site, Sb2- is bonded in a 7-coordinate geometry to two K1+, four Ba2+, and one Sb2- atom. In the thirty-first Sb2- site, Sb2- is bonded in a 7-coordinate geometry to three K1+, three Ba2+, and one Sb2- atom. In the thirty-second Sb

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu2Al42O65 by Materials Project

Eu2Al42O65 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Eu sites. In the first Eu site, Eu is bonded in a distorted hexagonal planar geometry to six O atoms. There are a spread of Eu–O bond distances ranging from 2.39–2.82 Å. In the second Eu site, Eu is bonded in a 7-coordinate geometry to seven O atoms. There are a spread of Eu–O bond distances ranging from 2.33–2.94 Å. There are forty-two inequivalent Al sites. In the first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–1.93 Å. In the second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.12 Å. In the fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.11 Å. In the fifth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There are a spread of Al–O bond distances ranging from 1.81–1.84 Å. In the sixth Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. There is two shorter (1.75 Å) and one longer (1.77 Å) Al–O bond length. In the seventh Al site, Al is bonded in a trigonal non-coplanar geometry to three O atoms. All Al–O bond lengths are 1.77 Å. In the eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.84–2.03 Å. In the ninth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the tenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.08 Å. In the eleventh Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–59°. There is one shorter (1.79 Å) and three longer (1.84 Å) Al–O bond length. In the twelfth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–65°. There are a spread of Al–O bond distances ranging from 1.78–1.91 Å. In the thirteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.87–2.01 Å. In the fourteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the fifteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.75–2.16 Å. In the sixteenth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.11 Å. In the seventeenth Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.69–1.73 Å. In the eighteenth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.74–2.31 Å. In the nineteenth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.74–2.16 Å. In the twentieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.07 Å. In the twenty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–59°. There are a spread of Al–O bond distances ranging from 1.77–1.86 Å. In the twenty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 50–62°. There are a spread of Al–O bond distances ranging from 1.76–1.85 Å. In the twenty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with six AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.90–2.01 Å. In the twenty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.78–2.12 Å. In the twenty-fifth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.73–2.19 Å. In the twenty-sixth Al site, Al is bonded in a 6-coordinate geometry to six O atoms. There are a spread of Al–O bond distances ranging from 1.76–2.41 Å. In the twenty-seventh Al site, Al is bonded in a trigonal planar geometry to three O atoms. There are a spread of Al–O bond distances ranging from 1.70–1.72 Å. In the twenty-eighth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.05 Å. In the twenty-ninth Al site, Al is bonded to six O atoms to form distorted AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.79–2.19 Å. In the thirtieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with four AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–1.98 Å. In the thirty-first Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 48–65°. There are a spread of Al–O bond distances ranging from 1.80–1.92 Å. In the thirty-second Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Al–O bond distances ranging from 1.79–1.86 Å. In the thirty-third Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with six AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.88–2.02 Å. In the thirty-fourth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.83–2.02 Å. In the thirty-fifth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.06 Å. In the thirty-sixth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with three AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.85–2.00 Å. In the thirty-seventh Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 53–58°. There are a spread of Al–O bond distances ranging from 1.71–1.81 Å. In the thirty-eighth Al site, Al is bonded to four O atoms to form AlO4 tetrahedra that share corners with six AlO6 octahedra and a cornercorner with one AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–57°. There are a spread of Al–O bond distances ranging from 1.71–1.80 Å. In the thirty-ninth Al site, Al is bonded to four O atoms to form corner-sharing AlO4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–61°. There is three shorter (1.82 Å) and one longer (1.84 Å) Al–O bond length. In the fortieth Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.07 Å. In the forty-first Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with four AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.81–2.06 Å. In the forty-second Al site, Al is bonded to six O atoms to form AlO6 octahedra that share corners with five AlO4 tetrahedra and edges with five AlO6 octahedra. There are a spread of Al–O bond distances ranging from 1.82–2.09 Å. There are sixty-five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the second O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the third O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Al atoms. In the seventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eighth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the ninth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the tenth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the eleventh O site, O is bonded in a trigonal planar geometry to three Al atoms. In the twelfth O site, O is bonded in a trigonal planar geometry to three Al atoms. In the thirteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fourteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the fifteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the sixteenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the seventeenth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the eighteenth O site, O is bonded in a 4-coordinate geometry to four Al atoms. In the nineteenth O site, O is bonded in a distorted rectangular see-saw-like geometry to four Al atoms. In the twentieth O site, O is bonded in a rectangular see-saw-like geometry to four Al atoms. In the twenty-first O site, O is bonded in a distorted trigonal non-coplanar geometry to one Eu and three Al atoms. In the twenty-second O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-third O site, O is bonded in a water-like geometry to two Al atoms. In the twenty-fourth O site, O is bonded in a 3-coordinate geometry to one Eu and two Al atoms. In the twenty-fifth O site, O is bonded in a 4

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5TiN3 by Materials Project

Li5TiN3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eighty inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.21 Å. In the second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one TiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.97–2.25 Å. In the third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.33 Å. In the fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.24 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.38 Å. In the sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two TiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.29 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.06–2.34 Å. In the eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.08–2.18 Å. In the ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one LiN4 tetrahedra, and edges with two TiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.28 Å. In the tenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.28 Å. In the eleventh Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.22 Å. In the twelfth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.31 Å. In the thirteenth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with eight LiN4 tetrahedra, and edges with six LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.07–2.23 Å. In the fourteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.10–2.40 Å. In the fifteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with seven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.20 Å. In the sixteenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.01–2.50 Å. In the seventeenth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.08–2.43 Å. In the eighteenth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.20 Å. In the nineteenth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.06–2.24 Å. In the twentieth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.01–2.27 Å. In the twenty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.19 Å. In the twenty-second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.02–2.26 Å. In the twenty-third Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with four TiN4 tetrahedra, corners with nine LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, edges with three LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.02–2.32 Å. In the twenty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with ten LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.31 Å. In the twenty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share a cornercorner with one TiN4 tetrahedra, corners with fourteen LiN4 tetrahedra, edges with two LiN4 tetrahedra, and edges with two TiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.09–2.25 Å. In the twenty-sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.46 Å. In the twenty-seventh Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, edges with four LiN4 tetrahedra, and an edgeedge with one LiN4 trigonal pyramid. There are a spread of Li–N bond distances ranging from 2.09–2.16 Å. In the twenty-eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.10–2.31 Å. In the twenty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.31 Å. In the thirtieth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with thirteen LiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.26 Å. In the thirty-first Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.04–2.25 Å. In the thirty-second Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.05–2.28 Å. In the thirty-third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 2.02–2.25 Å. In the thirty-fourth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with nine LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, an edgeedge with one TiN4 tetrahedra, and edges with four LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.12–2.17 Å. In the thirty-fifth Li1+ site, Li1+ is bonded to four N3- atoms to form LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.13–2.19 Å. In the thirty-sixth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 trigonal pyramids that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.33 Å. In the thirty-seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four N3- atoms. There are a spread of Li–N bond distances ranging from 1.97–2.36 Å. In the thirty-eighth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with three TiN4 tetrahedra, corners with twelve LiN4 tetrahedra, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.11–2.27 Å. In the thirty-ninth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with eleven LiN4 tetrahedra, a cornercorner with one LiN4 trigonal pyramid, edges with two TiN4 tetrahedra, and edges with three LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 2.03–2.29 Å. In the fortieth Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners with ten LiN4 tetrahedra, an edgeedge with one TiN4 tetrahedra, and edges with five LiN4 tetrahedra. There are a spread of Li–N bond distances ranging from 1.98–2.35 Å. In the forty-first Li1+ site, Li1+ is bonded to four N3- atoms to form distorted LiN4 tetrahedra that share corners with two TiN4 tetrahedra, corners wi

36 MATERIALS SCIENCE↗