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DOE OSTI2020

Materials Data on Rb2LiNbS4 by Materials Project

Rb2LiNbS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, corners with two equivalent LiS4 tetrahedra, corners with two NbS4 tetrahedra, edges with two equivalent RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one LiS4 tetrahedra, edges with three NbS4 tetrahedra, edges with three equivalent LiS5 trigonal bipyramids, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.39–3.85 Å. In the second Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, a cornercorner with one LiS4 tetrahedra, a cornercorner with one NbS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with four RbS8 hexagonal bipyramids, edges with two equivalent RbS7 pentagonal bipyramids, edges with three equivalent NbS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.45–3.72 Å. In the third Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.69 Å. In the fourth Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with four NbS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, edges with two NbS4 tetrahedra, edges with three equivalent LiS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.37–3.72 Å. 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 two equivalent RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, corners with two NbS4 tetrahedra, edges with four RbS8 hexagonal 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 2.44–2.51 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share a cornercorner with one RbS8 hexagonal bipyramid, corners with two equivalent RbS7 pentagonal bipyramids, corners with three NbS4 tetrahedra, edges with four RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one NbS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.53–3.14 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with three RbS8 hexagonal bipyramids, a cornercorner with one LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Nb–S bond distances ranging from 2.28–2.30 Å. In the second Nb5+ site, Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with three RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, a cornercorner with one LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Nb–S bond distances ranging from 2.28–2.31 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded to four Rb1+, one Li1+, and one Nb5+ atom to form distorted SRb4LiNb octahedra that share corners with four SRb4LiNb octahedra and edges with three equivalent SRb5Nb octahedra. The corner-sharing octahedra tilt angles range from 5–69°. In the second S2- site, S2- is bonded to five Rb1+ and one Nb5+ atom to form distorted SRb5Nb octahedra that share corners with four SRb5Nb octahedra and edges with seven SRb4LiNb octahedra. The corner-sharing octahedra tilt angles range from 3–23°. In the third S2- site, S2- is bonded in a 3-coordinate geometry to three Rb1+, two equivalent Li1+, and one Nb5+ atom. In the fourth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Nb5+ atom. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two equivalent Li1+, and one Nb5+ atom. In the sixth S2- site, S2- is bonded to five Rb1+ and one Nb5+ atom to form distorted SRb5Nb octahedra that share corners with six SRb4LiNb octahedra and edges with four SRb5Nb octahedra. The corner-sharing octahedra tilt angles range from 3–69°. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, two equivalent Li1+, and one Nb5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Rb2LiTaS4 by Materials Project

Rb2LiTaS4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are four inequivalent Rb1+ sites. In the first Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with four TaS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, edges with two TaS4 tetrahedra, edges with three equivalent LiS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.37–3.73 Å. In the second Rb1+ site, Rb1+ is bonded to eight S2- atoms to form distorted RbS8 hexagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, corners with two equivalent LiS4 tetrahedra, corners with two TaS4 tetrahedra, edges with two equivalent RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one LiS4 tetrahedra, edges with three TaS4 tetrahedra, edges with three equivalent LiS5 trigonal bipyramids, and a faceface with one RbS8 hexagonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.39–3.85 Å. In the third Rb1+ site, Rb1+ is bonded to seven S2- atoms to form distorted RbS7 pentagonal bipyramids that share corners with two equivalent RbS8 hexagonal bipyramids, corners with two equivalent RbS7 pentagonal bipyramids, a cornercorner with one LiS4 tetrahedra, a cornercorner with one TaS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with four RbS8 hexagonal bipyramids, edges with two equivalent RbS7 pentagonal bipyramids, edges with three equivalent TaS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Rb–S bond distances ranging from 3.45–3.73 Å. In the fourth Rb1+ site, Rb1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of Rb–S bond distances ranging from 3.41–3.71 Å. There are two 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 RbS8 hexagonal bipyramid, corners with two equivalent RbS7 pentagonal bipyramids, corners with three TaS4 tetrahedra, edges with four RbS8 hexagonal bipyramids, an edgeedge with one RbS7 pentagonal bipyramid, an edgeedge with one TaS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.52–3.19 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, corners with two TaS4 tetrahedra, edges with four RbS8 hexagonal bipyramids, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one TaS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.51 Å. There are two inequivalent Ta5+ sites. In the first Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three RbS8 hexagonal bipyramids, a cornercorner with one LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two RbS8 hexagonal bipyramids, edges with three equivalent RbS7 pentagonal bipyramids, and an edgeedge with one LiS5 trigonal bipyramid. There are two shorter (2.28 Å) and two longer (2.29 Å) Ta–S bond lengths. In the second Ta5+ site, Ta5+ is bonded to four S2- atoms to form TaS4 tetrahedra that share corners with three RbS8 hexagonal bipyramids, a cornercorner with one RbS7 pentagonal bipyramid, a cornercorner with one LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, edges with three RbS8 hexagonal bipyramids, and an edgeedge with one LiS4 tetrahedra. There are a spread of Ta–S bond distances ranging from 2.28–2.30 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 2-coordinate geometry to three Rb1+, two equivalent Li1+, and one Ta5+ atom. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two Rb1+, two equivalent Li1+, and one Ta5+ atom. In the third S2- site, S2- is bonded to four Rb1+, one Li1+, and one Ta5+ atom to form distorted corner-sharing SRb4LiTa octahedra. The corner-sharing octahedra tilt angles range from 5–69°. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to three Rb1+, two equivalent Li1+, and one Ta5+ atom. In the fifth S2- site, S2- is bonded to five Rb1+ and one Ta5+ atom to form distorted SRb5Ta octahedra that share corners with four SRb4LiTa octahedra and edges with two equivalent SRb5Ta octahedra. The corner-sharing octahedra tilt angles range from 20–69°. In the sixth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Ta5+ atom. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to five Rb1+ and one Ta5+ atom. In the eighth S2- site, S2- is bonded in a 2-coordinate geometry to four Rb1+, one Li1+, and one Ta5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3PS4 by Materials Project

Li3PS4 is Theoretical Carbon Structure-derived structured and crystallizes in the orthorhombic Pnma 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 equivalent LiS4 tetrahedra, corners with four equivalent PS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.38–2.50 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with four equivalent LiS4 tetrahedra, corners with four equivalent PS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.41–2.60 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with eight equivalent LiS4 tetrahedra and corners with four equivalent LiS4 trigonal pyramids. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and one P5+ atom to form corner-sharing SLi3P tetrahedra. In the second S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P tetrahedra. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form a mixture of edge and corner-sharing SLi3P trigonal pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SnS4 by Materials Project

Li4SnS4 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 SnS4 tetrahedra, corners with eight LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, edges with two equivalent SnS4 tetrahedra, and faces with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.66–2.86 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 SnS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one SnS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of Li–S bond distances ranging from 2.44–2.57 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS6 octahedra, corners with four equivalent SnS4 tetrahedra, corners with eight LiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Li–S bond distances ranging from 2.43–2.56 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and an edgeedge with one LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are three shorter (2.41 Å) and one longer (2.44 Å) Sn–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 Sn4+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Sn4+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Sn4+ atom to form distorted corner-sharing SLi4Sn trigonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(Mo3S4)2 by Materials Project

Li1Mo6S8 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form distorted 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. There are six inequivalent Mo+2.50+ sites. In the first Mo+2.50+ site, Mo+2.50+ 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 2.42–2.48 Å. In the second Mo+2.50+ site, Mo+2.50+ 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 2.44–2.47 Å. In the third Mo+2.50+ site, Mo+2.50+ 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 2.44–2.47 Å. In the fourth Mo+2.50+ site, Mo+2.50+ 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, 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 2.43–2.52 Å. In the fifth Mo+2.50+ site, Mo+2.50+ 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 2.43–2.50 Å. In the sixth Mo+2.50+ site, Mo+2.50+ 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 2.44–2.48 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the second S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the third S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms. In the fourth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the sixth S2- site, S2- is bonded in a 1-coordinate geometry to one Li1+ and three Mo+2.50+ atoms. In the seventh S2- site, S2- is bonded in a 5-coordinate geometry to one Li1+ and four Mo+2.50+ atoms. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to four Mo+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5CrS4 by Materials Project

Li5CrS4 crystallizes in the monoclinic C2/m 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 tetrahedra that share a cornercorner with one CrS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.34–2.53 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one CrS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.33–2.52 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.55 Å. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent CrS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.49 Å) and two longer (2.59 Å) Cr–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Cr3+ atoms to form SLi4Cr2 octahedra that share corners with two equivalent SLi6Cr hexagonal pyramids, corners with four equivalent SLi4Cr2 octahedra, edges with four equivalent SLi6Cr hexagonal pyramids, and edges with four equivalent SLi4Cr2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded to six Li1+ and one Cr3+ atom to form distorted SLi6Cr hexagonal pyramids that share a cornercorner with one SLi6Cr hexagonal pyramid, corners with two equivalent SLi4Cr2 octahedra, edges with six equivalent SLi6Cr hexagonal pyramids, and edges with four equivalent SLi4Cr2 octahedra. The corner-sharing octahedra tilt angles range from 54–55°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Fe4S9 by Materials Project

Li10Fe4S9 crystallizes in the tetragonal P4_2/nmc 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 equivalent FeS4 tetrahedra, corners with eight LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.42–2.51 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent FeS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.43 Å) Li–S bond lengths. Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with five equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.35–2.40 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Fe2+ atoms to form distorted SLi4Fe2 octahedra that share corners with two equivalent SLi4Fe2 octahedra, corners with two equivalent SLi6Fe pentagonal bipyramids, corners with two equivalent SFe4 tetrahedra, edges with two equivalent SLi4Fe2 octahedra, and edges with four equivalent SLi6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 69°. In the second S2- site, S2- is bonded to six Li1+ and one Fe2+ atom to form distorted SLi6Fe pentagonal bipyramids that share corners with two equivalent SLi4Fe2 octahedra, a cornercorner with one SFe4 tetrahedra, edges with four equivalent SLi4Fe2 octahedra, and edges with five equivalent SLi6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 55°. In the third S2- site, S2- is bonded to four equivalent Fe2+ atoms to form SFe4 tetrahedra that share corners with eight equivalent SLi4Fe2 octahedra and corners with four equivalent SLi6Fe pentagonal bipyramids. The corner-sharing octahedral tilt angles are 66°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3TiS3 by Materials Project

Li3TiS3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are six inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.41–3.11 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Li–S bond distances ranging from 2.39–2.55 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 2.41–2.58 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 2.40–2.58 Å. In the fifth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with four TiS6 octahedra, edges with two TiS6 octahedra, and edges with two equivalent LiS4 trigonal pyramids. The corner-sharing octahedra tilt angles range from 39–65°. There are a spread of Li–S bond distances ranging from 2.39–2.55 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 2.40–2.59 Å. There are two inequivalent Ti3+ sites. In the first Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four LiS4 trigonal pyramids, edges with two LiS4 trigonal pyramids, and faces with two equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.53 Å. In the second Ti3+ site, Ti3+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with four LiS4 trigonal pyramids, edges with two LiS4 trigonal pyramids, and faces with two equivalent TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.51–2.53 Å. There are six inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to five Li1+ and two Ti3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two Ti3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6CrS4 by Materials Project

Li6CrS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CrS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CrS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.50 Å) and two longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CrS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.41 Å) and two longer (2.42 Å) Li–S bond lengths. Cr2+ is bonded to four equivalent S2- atoms to form CrS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Cr–S bond lengths are 2.40 Å. S2- is bonded to six Li1+ and one Cr2+ atom to form a mixture of distorted corner and edge-sharing SLi6Cr pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5BiS4 by Materials Project

Li5BiS4 crystallizes in the monoclinic C2/m 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 a cornercorner with one BiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 57°. There are a spread of Li–S bond distances ranging from 2.45–2.58 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one BiS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Li–S bond distances ranging from 2.45–2.55 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.56 Å. Bi3+ is bonded to six S2- atoms to form BiS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent BiS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.80 Å) and two longer (2.89 Å) Bi–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Bi3+ atoms to form a mixture of distorted corner and edge-sharing SLi4Bi2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5FeS4 by Materials Project

Li5FeS4 is Spinel-like structured and crystallizes in the orthorhombic Pmmn 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 two equivalent FeS4 tetrahedra, corners with ten LiS4 tetrahedra, an edgeedge with one FeS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.54 Å. 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 equivalent LiS4 tetrahedra, and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.44 Å) and two longer (2.45 Å) Li–S bond lengths. Fe3+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with twelve LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing SLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 64–67°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6MnS4 by Materials Project

Li6MnS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent MnS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one MnS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.54 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent MnS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.42 Å) and two longer (2.45 Å) Li–S bond lengths. Mn2+ is bonded to four equivalent S2- atoms to form MnS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Mn–S bond lengths are 2.42 Å. S2- is bonded to six Li1+ and one Mn2+ atom to form a mixture of distorted edge and corner-sharing SLi6Mn pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li6CuS4 by Materials Project

Li6CuS4 crystallizes in the tetragonal P4_2/nmc space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with two equivalent CuS4 tetrahedra, corners with twelve LiS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with four LiS4 tetrahedra. There are two shorter (2.47 Å) and two longer (2.50 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. All Li–S bond lengths are 2.42 Å. Cu2+ is bonded to four equivalent S2- atoms to form CuS4 tetrahedra that share corners with sixteen LiS4 tetrahedra and edges with four equivalent LiS4 tetrahedra. All Cu–S bond lengths are 2.34 Å. S2- is bonded to six Li1+ and one Cu2+ atom to form a mixture of distorted edge and corner-sharing SLi6Cu pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li10Cu4S9 by Materials Project

Li10Cu4S9 crystallizes in the tetragonal P4_2/nmc 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 equivalent CuS4 tetrahedra, corners with eight LiS4 tetrahedra, an edgeedge with one CuS4 tetrahedra, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.54 Å. In the second Li1+ site, Li1+ is bonded to four equivalent S2- atoms to form LiS4 tetrahedra that share corners with four equivalent CuS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, and edges with six LiS4 tetrahedra. There are two shorter (2.39 Å) and two longer (2.40 Å) Li–S bond lengths. Cu2+ is bonded to four S2- atoms to form CuS4 tetrahedra that share corners with five equivalent CuS4 tetrahedra, corners with ten LiS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are one shorter (2.30 Å) and three longer (2.31 Å) Cu–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to four equivalent Li1+ and two equivalent Cu2+ atoms to form distorted SLi4Cu2 octahedra that share corners with two equivalent SLi4Cu2 octahedra, corners with two equivalent SLi6Cu pentagonal bipyramids, corners with two equivalent SCu4 tetrahedra, edges with two equivalent SLi4Cu2 octahedra, and edges with four equivalent SLi6Cu pentagonal bipyramids. The corner-sharing octahedral tilt angles are 73°. In the second S2- site, S2- is bonded to six Li1+ and one Cu2+ atom to form distorted SLi6Cu pentagonal bipyramids that share corners with two equivalent SLi4Cu2 octahedra, a cornercorner with one SCu4 tetrahedra, edges with four equivalent SLi4Cu2 octahedra, and edges with five equivalent SLi6Cu pentagonal bipyramids. The corner-sharing octahedral tilt angles are 56°. In the third S2- site, S2- is bonded to four equivalent Cu2+ atoms to form SCu4 tetrahedra that share corners with eight equivalent SLi4Cu2 octahedra and corners with four equivalent SLi6Cu pentagonal bipyramids. The corner-sharing octahedral tilt angles are 67°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li5SbS4 by Materials Project

Li5SbS4 crystallizes in the monoclinic C2/m 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 a cornercorner with one SbS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 52°. There are one shorter (2.43 Å) and three longer (2.53 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one SbS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Li–S bond distances ranging from 2.44–2.58 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.55 Å. Sb3+ is bonded to six S2- atoms to form SbS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent SbS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.75 Å) and two longer (2.84 Å) Sb–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Sb3+ atoms to form a mixture of distorted edge and corner-sharing SLi4Sb2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2S3 by Materials Project

Li2Fe2S3 crystallizes in the monoclinic C2/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 two LiS6 octahedra, corners with nine FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 trigonal pyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 37–46°. There are a spread of Li–S bond distances ranging from 2.41–2.57 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with three equivalent LiS6 octahedra, edges with four FeS4 tetrahedra, and faces with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.66–2.74 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, edges with five LiS6 octahedra, and edges with six FeS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.63–2.79 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 three LiS6 octahedra, corners with five FeS4 tetrahedra, corners with four equivalent LiS4 trigonal pyramids, edges with three LiS6 octahedra, and an edgeedge with one FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 17–54°. There are a spread of Fe–S bond distances ranging from 2.30–2.37 Å. In the second Fe2+ site, Fe2+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with four LiS6 octahedra, corners with three equivalent FeS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, edges with two LiS6 octahedra, and edges with two FeS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–53°. There are a spread of Fe–S bond distances ranging from 2.30–2.37 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded to three Li1+ and three Fe2+ atoms to form a mixture of distorted corner and edge-sharing SLi3Fe3 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the third 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 Li5FeS4 by Materials Project

Li5FeS4 crystallizes in the monoclinic C2/m 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 a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 50°. There are a spread of Li–S bond distances ranging from 2.36–2.48 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share a cornercorner with one FeS6 octahedra, corners with ten LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with three LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Li–S bond distances ranging from 2.36–2.49 Å. In the third Li1+ site, Li1+ is bonded in a square co-planar geometry to four equivalent S2- atoms. All Li–S bond lengths are 2.52 Å. Fe3+ is bonded to six S2- atoms to form FeS6 octahedra that share corners with four LiS4 tetrahedra, edges with two equivalent FeS6 octahedra, and edges with eight LiS4 tetrahedra. There are four shorter (2.49 Å) and two longer (2.70 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and two equivalent Fe3+ atoms to form a mixture of edge and corner-sharing SLi4Fe2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second S2- site, S2- is bonded in a 7-coordinate geometry to six Li1+ and one Fe3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4SbS4 by Materials Project

Li4SbS4 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four S+1.75- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are two shorter (2.38 Å) and two longer (2.46 Å) Li–S bond lengths. In the second Li1+ site, Li1+ is bonded to four S+1.75- atoms to form LiS4 tetrahedra that share corners with four equivalent SbS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.48–2.55 Å. Sb3+ is bonded to four S+1.75- atoms to form SbS4 tetrahedra that share corners with sixteen LiS4 tetrahedra. There are two shorter (2.48 Å) and two longer (2.53 Å) Sb–S bond lengths. There are two inequivalent S+1.75- sites. In the first S+1.75- site, S+1.75- is bonded to four Li1+ and one Sb3+ atom to form corner-sharing SLi4Sb trigonal bipyramids. In the second S+1.75- site, S+1.75- is bonded in a 5-coordinate geometry to four Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗