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DOE OSTI2020

Materials Data on Li6Zn3(PS4)4 by Materials Project

Li6Zn3(PS4)4 crystallizes in the monoclinic P2_1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first 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 2.58–2.64 Å. In the second 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 one shorter (2.44 Å) and three longer (2.46 Å) Li–S bond lengths. In the third 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 three shorter (2.46 Å) and one longer (2.47 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with three LiS4 tetrahedra, and corners with four PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.48 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent ZnS4 tetrahedra, corners with four PS4 tetrahedra, and corners with five LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.38–2.45 Å. In the sixth 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 2.36–2.39 Å. There are three 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 five LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.34–2.40 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. All Zn–S bond lengths are 2.37 Å. In the third 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. All Zn–S bond lengths are 2.37 Å. There are four inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with three ZnS4 tetrahedra and corners with seven LiS4 tetrahedra. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. 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. All P–S bond lengths are 2.06 Å. In the third 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. All P–S bond lengths are 2.06 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 2.02–2.08 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the second S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the sixth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the seventh S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the eighth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a trigonal non-coplanar geometry to two Li1+ and one P5+ atom. In the thirteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom. In the fourteenth S2- site, S2- is bonded to two Li1+, one Zn2+, and one P5+ atom to form corner-sharing SLi2ZnP tetrahedra. In the fifteenth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixteenth S2- site, S2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Zn2+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6FeS4 by Materials Project

Li6FeS4 crystallizes in the tetragonal P-4m2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.52 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.45 Å) and two longer (2.46 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.43 Å) and two longer (2.47 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.49 Å) Li–S bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Fe–S bond lengths are 2.36 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form FeS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Fe–S bond lengths are 2.38 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids. In the second S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form a mixture of distorted edge and corner-sharing SLi6Fe pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7(Mo3S4)4 by Materials Project

Li7(Mo3S4)4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.49–2.58 Å. In the second Li1+ site, Li1+ is bonded in a distorted see-saw-like geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.13 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with twelve MoS5 square pyramids and an edgeedge with one MoS5 square pyramid. There are a spread of Li–S bond distances ranging from 2.48–2.59 Å. In the fifth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.51 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.19 Å. In the seventh Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.20 Å. There are twelve inequivalent Mo+2.08+ sites. In the first Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.61 Å. In the second Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.48–2.61 Å. In the third Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.61 Å. In the fourth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.64 Å. In the fifth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the sixth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. In the seventh Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the eighth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.61 Å. In the ninth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.63 Å. In the tenth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with four LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. In the eleventh Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.62 Å. In the twelfth Mo+2.08+ site, Mo+2.08+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with three LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.60 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the second S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and three Mo+2.08+ atoms. In the fifth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the seventh S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to three Li1+ and four Mo+2.08+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the tenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.08+ atoms. In the twelfth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.08+ atoms. In the fourteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and four Mo+2.08+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms. In the sixteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.08+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeS2 by Materials Project

Li2FeS2 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are three shorter (2.49 Å) and one longer (2.50 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are one shorter (2.48 Å) and three longer (2.50 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.52 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.52 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eight LiS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.33–2.35 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with eight LiS4 tetrahedra, edges with two equivalent FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.33–2.35 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted hexagonal planar geometry to four Li1+ and two Fe2+ atoms. In the second S2- site, S2- is bonded in a distorted hexagonal planar geometry to four Li1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a distorted hexagonal planar geometry to four Li1+ and two Fe2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3FeS3 by Materials Project

Li3FeS3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with five equivalent FeS4 tetrahedra, corners with six LiS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.36–2.64 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with five LiS4 tetrahedra, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.37–2.58 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.37–2.50 Å. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.20–2.35 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Fe3+ atom to form distorted corner-sharing SLi4Fe trigonal bipyramids. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Fe3+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7PS6 by Materials Project

Li7PS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with seven LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.59 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with five LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.67 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.51–2.79 Å. In the fourth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–3.08 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with seven LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.53 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.56 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent PS4 tetrahedra, corners with five LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with ten LiS4 tetrahedra. There are one shorter (2.05 Å) and three longer (2.06 Å) P–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to seven Li1+ atoms to form distorted SLi7 pentagonal bipyramids that share corners with two equivalent SLi7 pentagonal bipyramids, corners with three equivalent SLi3P tetrahedra, an edgeedge with one SLi7 pentagonal bipyramid, and a faceface with one SLi7 pentagonal bipyramid. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one P5+ atom. In the third S2- site, S2- is bonded to seven Li1+ atoms to form distorted SLi7 pentagonal bipyramids that share corners with two equivalent SLi7 pentagonal bipyramids, corners with three equivalent SLi3P tetrahedra, an edgeedge with one SLi7 pentagonal bipyramid, and a faceface with one SLi7 pentagonal bipyramid. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the sixth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7NbS6 by Materials Project

Li7NbS6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one NbS4 tetrahedra, corners with eight LiS4 tetrahedra, an edgeedge with one NbS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–3.10 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.49–3.22 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are two shorter (2.45 Å) and one longer (2.52 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with six LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.53–2.66 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with three LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.49–2.52 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.94 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with six LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one LiS4 tetrahedra, an edgeedge with one NbS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.42–2.52 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with four LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with two LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.28–2.30 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted pentagonal bipyramidal geometry to seven Li1+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Nb5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Nb5+ atom. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4GeS4 by Materials Project

Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, corners with four LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 17–52°. There are a spread of Li–S bond distances ranging from 2.42–2.56 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, corners with four LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 21–53°. There are a spread of Li–S bond distances ranging from 2.42–2.56 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent GeS4 tetrahedra, corners with eight LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Li–S bond distances ranging from 2.47–2.51 Å. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with six LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent GeS4 tetrahedra, and faces with two LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.56–3.09 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are three shorter (2.23 Å) and one longer (2.26 Å) Ge–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing SLi4Ge trigonal bipyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the fourth S2- site, S2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing SLi4Ge trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS4 by Materials Project

Li5SbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with eight LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with two LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.41–2.83 Å. In the third Li1+ site, Li1+ is bonded in a trigonal non-coplanar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.35–2.44 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with two equivalent SbS4 trigonal pyramids, edges with three LiS4 tetrahedra, and an edgeedge with one SbS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.47–2.55 Å. Sb3+ is bonded to four S2- atoms to form SbS4 trigonal pyramids that share corners with eight LiS4 tetrahedra and edges with four LiS4 tetrahedra. There are a spread of Sb–S bond distances ranging from 2.51–2.95 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2CuS2 by Materials Project

Li2CuS2 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are one shorter (2.46 Å) and three longer (2.47 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with four CuS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two CuS4 tetrahedra. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. There are four inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the second Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the third Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. In the fourth Cu2+ site, Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra, edges with two equivalent CuS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.31 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Cu2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2FeS2 by Materials Project

Li2FeS2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with five FeS4 tetrahedra, corners with seven LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.55 Å. In the second Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.45 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with six LiS4 tetrahedra, corners with six FeS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.77 Å. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share corners with three FeS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two LiS4 tetrahedra, and edges with two FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.40–2.55 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with nine LiS4 tetrahedra, an edgeedge with one LiS4 tetrahedra, and edges with two FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.29–2.40 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share a cornercorner with one FeS4 tetrahedra, corners with five LiS4 tetrahedra, edges with two FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are one shorter (2.33 Å) and three longer (2.34 Å) Fe–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe2+ atoms. In the second S2- site, S2- is bonded to five Li1+ and one Fe2+ atom to form SLi5Fe octahedra that share corners with five SLi5Fe octahedra and an edgeedge with one SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 42–62°. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three Fe2+ atoms. In the fourth S2- site, S2- is bonded to four Li1+ and two Fe2+ atoms to form a mixture of distorted edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedra tilt angles range from 44–65°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4GeS4 by Materials Project

Li4GeS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent GeS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one GeS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.47–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent GeS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 18–53°. There are a spread of Li–S bond distances ranging from 2.42–2.55 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent GeS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent GeS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.92 Å. Ge4+ is bonded to four S2- atoms to form GeS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are three shorter (2.23 Å) and one longer (2.27 Å) Ge–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ge4+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Ge4+ atom to form distorted corner-sharing SLi4Ge trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(Mo3S4)2 by Materials Project

Li3Mo6S8 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with nine MoS5 square pyramids and edges with three MoS5 square pyramids. There are a spread of Li–S bond distances ranging from 2.38–2.49 Å. In the second Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.06 Å. In the third Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.39–2.54 Å. In the fourth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.47 Å. In the fifth Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.42–3.03 Å. In the sixth Li1+ site, Li1+ is bonded in a 4-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. There are twelve inequivalent Mo+2.17+ sites. In the first Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.58 Å. In the second Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.59 Å. In the third Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.64 Å. In the fourth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.44–2.58 Å. In the fifth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.45–2.62 Å. In the sixth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.44–2.57 Å. In the seventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, edges with five MoS5 square pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Mo–S bond distances ranging from 2.46–2.59 Å. In the eighth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.61 Å. In the ninth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form a mixture of edge and corner-sharing MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.60 Å. In the tenth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, corners with two equivalent LiS4 trigonal pyramids, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.43–2.60 Å. In the eleventh Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.46–2.60 Å. In the twelfth Mo+2.17+ site, Mo+2.17+ is bonded to five S2- atoms to form MoS5 square pyramids that share corners with four MoS5 square pyramids, a cornercorner with one LiS4 trigonal pyramid, and edges with five MoS5 square pyramids. There are a spread of Mo–S bond distances ranging from 2.47–2.62 Å. There are sixteen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the second S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Mo+2.17+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eighth S2- site, S2- is bonded in a 1-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the tenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the eleventh S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the twelfth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the thirteenth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.17+ atoms. In the fourteenth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.17+ atoms. In the fifteenth S2- site, S2- is bonded in a 2-coordinate geometry to two Li1+ and four Mo+2.17+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to two Li1+ and four Mo+2.17+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6FeS4 by Materials Project

Li6FeS4 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.62 Å. In the second Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–3.01 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.45 Å) and two longer (2.55 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.63 Å. In the sixth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.44–3.03 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, and an edgeedge with one FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.62 Å. In the eighth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are one shorter (2.44 Å) and two longer (2.55 Å) Li–S bond lengths. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS4 tetrahedra and edges with three LiS4 tetrahedra. All Fe–S bond lengths are 2.30 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with six LiS4 tetrahedra and edges with three LiS4 tetrahedra. There are one shorter (2.29 Å) and three longer (2.30 Å) Fe–S bond lengths. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to seven Li1+ and one Fe2+ atom. In the third S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe2+ atom. In the fifth S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe2+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to seven Li1+ and one Fe2+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiS4 by Materials Project

Li4TiS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent TiS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent TiS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.61–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent TiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one TiS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent TiS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 18–51°. There are a spread of Li–S bond distances ranging from 2.43–2.58 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Ti–S bond distances ranging from 2.27–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Ti4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8TiS6 by Materials Project

Li8TiS6 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.37–3.06 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.64 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. In the fourth Li1+ site, Li1+ is bonded in a 3-coordinate geometry to four S2- atoms. There are a spread of Li–S bond distances ranging from 2.46–3.04 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with four LiS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.63 Å. In the sixth Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.63 Å. In the seventh Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent TiS4 tetrahedra, corners with seven LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.52–2.65 Å. In the eighth Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with eight LiS4 tetrahedra. There are a spread of Ti–S bond distances ranging from 2.23–2.27 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form distorted corner-sharing SLi4Ti trigonal bipyramids. In the second S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of distorted edge and corner-sharing SLi4Ti trigonal bipyramids. In the third S2- site, S2- is bonded in a 7-coordinate geometry to eight Li1+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to six Li1+ atoms. In the fifth S2- site, S2- is bonded in a 4-coordinate geometry to four Li1+ and one Ti4+ atom. In the sixth S2- site, S2- is bonded to four Li1+ and one Ti4+ atom to form a mixture of edge and corner-sharing SLi4Ti trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4CrS4 by Materials Project

Li4CrS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent CrS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent CrS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.55–2.90 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent CrS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one CrS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are two shorter (2.46 Å) and two longer (2.47 Å) Li–S bond lengths. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent CrS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 20–53°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Cr4+ is bonded to four S2- atoms to form CrS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Cr–S bond distances ranging from 2.19–2.21 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Cr4+ atom to form distorted corner-sharing SLi5Cr pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Cr4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Cr4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4VS4 by Materials Project

Li4VS4 is Aluminum carbonitride-like structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent LiS4 tetrahedra, corners with two equivalent VS4 tetrahedra, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent VS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.89 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent VS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one VS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. All Li–S bond lengths are 2.46 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with three equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with four equivalent VS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 19–52°. There are a spread of Li–S bond distances ranging from 2.43–2.57 Å. V4+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with two equivalent LiS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of V–S bond distances ranging from 2.22–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one V4+ atom to form distorted corner-sharing SLi5V pentagonal pyramids. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one V4+ atom. In the third S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one V4+ atom.

36 MATERIALS SCIENCE↗