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DOE OSTI2020

Materials Data on Li8NbS6 by Materials Project

Li8NbS6 crystallizes in the trigonal R-3 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 NbS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one NbS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–61°. There are a spread of Li–S bond distances ranging from 2.37–2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent NbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.62 Å) and three longer (2.86 Å) Li–S bond lengths. Nb4+ is bonded to six equivalent S2- atoms to form NbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Nb–S bond lengths are 2.55 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Nb4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8TiS6 by Materials Project

Li8TiS6 crystallizes in the trigonal R-3 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 TiS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one TiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 16–62°. There are a spread of Li–S bond distances ranging from 2.36–2.51 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent TiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.60 Å) and three longer (2.85 Å) Li–S bond lengths. Ti4+ is bonded to six equivalent S2- atoms to form TiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Ti–S bond lengths are 2.50 Å. S2- is bonded in a 7-coordinate geometry to six Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8BiS6 by Materials Project

Li8BiS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one BiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–57°. There are a spread of Li–S bond distances ranging from 2.41–2.49 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S+1.83- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent BiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.64 Å) and three longer (3.04 Å) Li–S bond lengths. Bi3+ is bonded to six equivalent S+1.83- atoms to form BiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Bi–S bond lengths are 2.76 Å. S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Bi3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li4TiS4 by Materials Project

Li4TiS4 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 S2- atoms to form LiS4 tetrahedra that share corners with four equivalent TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are two shorter (2.40 Å) and two longer (2.45 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 TiS4 tetrahedra, corners with six LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.60 Å. Ti4+ is bonded to four S2- atoms to form TiS4 tetrahedra that share corners with sixteen LiS4 tetrahedra. There are two shorter (2.27 Å) and two longer (2.29 Å) Ti–S bond lengths. There are two 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 in a 5-coordinate geometry to four Li1+ and one Ti4+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li8SbS6 by Materials Project

Li8SbS6 crystallizes in the trigonal R-3 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four equivalent S+1.83- atoms to form LiS4 tetrahedra that share corners with two equivalent SbS6 octahedra, corners with four equivalent LiS6 octahedra, corners with six equivalent LiS4 tetrahedra, an edgeedge with one SbS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with three equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 15–58°. There are a spread of Li–S bond distances ranging from 2.41–2.50 Å. In the second Li1+ site, Li1+ is bonded to six equivalent S+1.83- atoms to form LiS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with three equivalent LiS6 octahedra, edges with three equivalent SbS6 octahedra, and edges with six equivalent LiS4 tetrahedra. There are three shorter (2.63 Å) and three longer (2.98 Å) Li–S bond lengths. Sb3+ is bonded to six equivalent S+1.83- atoms to form SbS6 octahedra that share corners with twelve equivalent LiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent LiS4 tetrahedra. All Sb–S bond lengths are 2.66 Å. S+1.83- is bonded in a 7-coordinate geometry to six Li1+ and one Sb3+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3(FeS2)2 by Materials Project

Li3Fe2S4 is Aluminum carbonitride-like 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 five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.45–3.01 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one FeS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.46–2.64 Å. Fe+2.50+ is bonded to four S2- atoms to form FeS4 tetrahedra that share corners with three equivalent LiS5 trigonal bipyramids, corners with six equivalent LiS4 trigonal pyramids, edges with two equivalent FeS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Fe–S bond distances ranging from 2.24–2.29 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+ and two equivalent Fe+2.50+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two equivalent Fe+2.50+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to four Li1+ and two equivalent Fe+2.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe2S3 by Materials Project

Li2Fe2S3 is Aluminum carbonitride-like structured and crystallizes in the monoclinic C2/c 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 five LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.39–2.47 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with three equivalent LiS4 tetrahedra, corners with five equivalent FeS4 tetrahedra, and edges with two LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.43–2.55 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four S2- atoms to form distorted FeS4 tetrahedra that share corners with two equivalent FeS4 tetrahedra, corners with nine LiS4 tetrahedra, and edges with two equivalent FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.39 Å. In the second Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four S2- atoms. There are two shorter (2.36 Å) and two longer (2.42 Å) Fe–S bond lengths. In the third Fe2+ site, Fe2+ is bonded in a 4-coordinate geometry to four equivalent S2- atoms. There are two shorter (2.36 Å) and two longer (2.40 Å) Fe–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Fe2+ atoms. In the second S2- site, S2- is bonded in a distorted pentagonal planar geometry to three Li1+ and two Fe2+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two Li1+ and three equivalent Fe2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li7NbS6 by Materials Project

Li7NbS6 crystallizes in the cubic P2_13 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 NbS4 tetrahedra, corners with twelve LiS4 tetrahedra, and an edgeedge with one LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.50–2.61 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with two equivalent NbS4 tetrahedra, corners with eight LiS4 tetrahedra, and edges with three LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.60 Å. In the third Li1+ site, Li1+ is bonded in a linear geometry to two S2- atoms. There are one shorter (2.46 Å) and one longer (2.51 Å) Li–S bond lengths. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with twelve LiS4 tetrahedra. There are one shorter (2.27 Å) and three longer (2.29 Å) Nb–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to seven Li1+ atoms. In the second S2- site, S2- is bonded to three Li1+ and one Nb5+ atom to form distorted SLi3Nb trigonal pyramids that share corners with three equivalent SLi7 pentagonal bipyramids and corners with six SLi3Nb trigonal pyramids. In the third S2- site, S2- is bonded to three equivalent Li1+ and one Nb5+ atom to form SLi3Nb trigonal pyramids that share corners with three equivalent SLi7 pentagonal bipyramids and corners with six equivalent SLi3Nb trigonal pyramids. In the fourth S2- site, S2- is bonded to seven Li1+ atoms to form distorted corner-sharing SLi7 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NbS4 by Materials Project

Li3NbS4 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 trigonal pyramids that share corners with two equivalent NbS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with six equivalent LiS4 trigonal pyramids, an edgeedge with one NbS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Li–S bond distances ranging from 2.56–2.65 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with three equivalent NbS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, an edgeedge with one NbS4 tetrahedra, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–2.91 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share corners with three equivalent LiS5 trigonal bipyramids, corners with four equivalent LiS4 trigonal pyramids, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent LiS4 trigonal pyramids. There are one shorter (2.25 Å) and three longer (2.31 Å) Nb–S bond lengths. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Li1+ and one Nb5+ atom. In the second S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to three Li1+ and one Nb5+ atom. In the third S2- site, S2- is bonded to five Li1+ and one Nb5+ atom to form edge-sharing SLi5Nb octahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li20Si3P3S23Cl by Materials Project

Li20Si3P3S23Cl crystallizes in the monoclinic Pm space group. The structure is three-dimensional. there are twelve inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 4-coordinate geometry to three S2- and one Cl1- atom. There are a spread of Li–S bond distances ranging from 2.38–2.66 Å. The Li–Cl bond length is 2.40 Å. In the second 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 2.41–2.84 Å. In the third 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 2.37–3.16 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 2.37–2.80 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with two equivalent LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.53–2.73 Å. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, an edgeedge with one SiS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and edges with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.56–2.78 Å. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, edges with two SiS4 tetrahedra, and faces with four LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.55–2.79 Å. In the eighth Li1+ site, Li1+ is bonded to five S2- and one Cl1- atom to form distorted LiS5Cl octahedra that share corners with two equivalent PS4 tetrahedra, edges with two equivalent LiS4 tetrahedra, and edges with two SiS3Cl tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.82 Å. The Li–Cl bond length is 2.89 Å. In the ninth Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 tetrahedra that share a cornercorner with one SiS4 tetrahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, edges with two LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–2.66 Å. In the tenth 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 2.46–2.68 Å. In the eleventh Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.40–2.95 Å. In the twelfth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three SiS4 tetrahedra, corners with three LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one PS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and a faceface with one LiS6 octahedra. There are a spread of Li–S bond distances ranging from 2.39–3.01 Å. There are three inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra, corners with four LiS5 trigonal bipyramids, and edges with two LiS6 octahedra. There are a spread of Si–S bond distances ranging from 2.15–2.17 Å. In the second Si4+ site, Si4+ is bonded to three S2- and one Cl1- atom to form SiS3Cl tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are one shorter (2.09 Å) and two longer (2.10 Å) Si–S bond lengths. The Si–Cl bond length is 2.27 Å. In the third Si4+ site, Si4+ is bonded to four S2- atoms to form SiS4 tetrahedra that share corners with four LiS5 trigonal bipyramids and edges with two LiS6 octahedra. There are two shorter (2.13 Å) and two longer (2.16 Å) Si–S bond lengths. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS4 tetrahedra and edges with two LiS6 octahedra. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with four LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 43–46°. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with four LiS6 octahedra and edges with two equivalent LiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 38–49°. There are two shorter (2.05 Å) and two longer (2.07 Å) P–S bond lengths. There are seventeen inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the second S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted octahedral geometry to five Li1+ and one P5+ atom. In the fourth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the fifth S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted corner-sharing SLi3P trigonal pyramids. In the sixth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eighth S2- site, S2- is bonded to five Li1+ and one Si4+ atom to form distorted SLi5Si trigonal pyramids that share corners with two equivalent SLi3P trigonal pyramids and an edgeedge with one SLi3Si trigonal pyramid. In the ninth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form distorted edge-sharing SLi3Si trigonal pyramids. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the eleventh S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the twelfth S2- site, S2- is bonded in a distorted hexagonal planar geometry to five Li1+ and one Si4+ atom. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one Si4+ atom. In the fourteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the fifteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to three Li1+ and one P5+ atom. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to five Li1+ and one Si4+ atom. In the seventeenth S2- site, S2- is bonded to three Li1+ and one Si4+ atom to form distorted SLi3Si trigonal pyramids that share an edgeedge with one ClLi3Si trigonal pyramid. Cl1- is bonded to three Li1+ and one Si4+ atom to form distorted ClLi3Si trigonal pyramids that share an edgeedge with one SLi3Si trigonal pyramid.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li9Nd2(PS4)5 by Materials Project

Li9Nd2(PS4)5 crystallizes in the monoclinic C2/c 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 a cornercorner with one LiS6 octahedra, corners with two equivalent LiS5 square pyramids, corners with two PS4 tetrahedra, an edgeedge with one PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedral tilt angles are 17°. There are a spread of Li–S bond distances ranging from 2.43–2.53 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with four equivalent LiS5 square pyramids, a cornercorner with one PS4 tetrahedra, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS4 tetrahedra, edges with two equivalent PS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.54–2.90 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent LiS5 square pyramids, corners with two equivalent LiS4 tetrahedra, corners with two equivalent PS4 tetrahedra, edges with two equivalent LiS5 square pyramids, edges with two equivalent PS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.51–3.19 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 2.53–3.01 Å. In the fifth Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 square pyramids that share a cornercorner with one LiS6 octahedra, a cornercorner with one PS4 tetrahedra, corners with two equivalent LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, an edgeedge with one LiS6 octahedra, an edgeedge with one LiS5 square pyramid, and edges with two equivalent PS4 tetrahedra. The corner-sharing octahedral tilt angles are 21°. There are a spread of Li–S bond distances ranging from 2.52–2.86 Å. Nd3+ is bonded in a 8-coordinate geometry to eight S2- atoms. There are a spread of Nd–S bond distances ranging from 2.93–2.99 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS6 octahedra, a cornercorner with one LiS4 tetrahedra, edges with two equivalent LiS5 square pyramids, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 63°. There are a spread of P–S bond distances ranging from 2.05–2.07 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, a cornercorner with one LiS4 tetrahedra, a cornercorner with one LiS5 trigonal bipyramid, and an edgeedge with one LiS6 octahedra. There are a spread of P–S bond distances ranging from 2.04–2.08 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two equivalent LiS4 tetrahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are ten inequivalent S2- sites. In the first S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share a cornercorner with one SLi4P trigonal bipyramid, corners with two SLi2NdP trigonal pyramids, and an edgeedge with one SLi2NdP trigonal pyramid. In the second S2- site, S2- is bonded to two Li1+, one Nd3+, and one P5+ atom to form SLi2NdP trigonal pyramids that share a cornercorner with one SLi4P trigonal bipyramid, corners with three SLi2NdP trigonal pyramids, and an edgeedge with one SLi4P trigonal bipyramid. In the third S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent Li1+, one Nd3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a distorted T-shaped geometry to two equivalent Nd3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Nd3+, and one P5+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the ninth S2- site, S2- is bonded to two Li1+, one Nd3+, and one P5+ atom to form distorted SLi2NdP trigonal pyramids that share a cornercorner with one SLi4P trigonal bipyramid and corners with two equivalent SLi2NdP trigonal pyramids. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to two Li1+, one Nd3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2ZnSnS4 by Materials Project

Li2ZnSnS4 is Stannite-like structured and crystallizes in the monoclinic Pc 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 ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.44–2.48 Å. In the second 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 ZnS4 tetrahedra, and corners with four equivalent SnS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.45–2.48 Å. Zn2+ is bonded to four S2- atoms to form ZnS4 tetrahedra that share corners with four equivalent SnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are a spread of Zn–S bond distances ranging from 2.35–2.37 Å. Sn4+ is bonded to four S2- atoms to form SnS4 tetrahedra that share corners with four equivalent ZnS4 tetrahedra and corners with eight LiS4 tetrahedra. There are one shorter (2.42 Å) and three longer (2.43 Å) Sn–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded to two Li1+, one Zn2+, and one Sn4+ atom to form corner-sharing SLi2ZnSn tetrahedra. In the second S2- site, S2- is bonded to two Li1+, one Zn2+, and one Sn4+ atom to form corner-sharing SLi2ZnSn tetrahedra. In the third S2- site, S2- is bonded to two Li1+, one Zn2+, and one Sn4+ atom to form corner-sharing SLi2ZnSn tetrahedra. In the fourth S2- site, S2- is bonded to two Li1+, one Zn2+, and one Sn4+ atom to form corner-sharing SLi2ZnSn tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3BiS3 by Materials Project

Li3BiS3 crystallizes in the orthorhombic Pna2_1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with five LiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, and edges with four LiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.51–2.94 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.43–2.48 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 tetrahedra that share corners with seven LiS4 tetrahedra, corners with three equivalent LiS5 trigonal bipyramids, and edges with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.44–2.55 Å. Bi3+ is bonded in a 3-coordinate geometry to three S2- atoms. There are a spread of Bi–S bond distances ranging from 2.57–2.60 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 Bi3+ atom. In the second S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one Bi3+ atom. In the third S2- site, S2- is bonded to four Li1+ and one Bi3+ atom to form distorted corner-sharing SLi4Bi square pyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Fe3S4 by Materials Project

Li2Fe3S4 is Spinel-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share corners with six equivalent FeS4 tetrahedra, corners with two equivalent LiS4 trigonal pyramids, corners with four equivalent FeS4 trigonal pyramids, an edgeedge with one FeS4 trigonal pyramid, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.41–2.55 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 four equivalent FeS4 tetrahedra, corners with two equivalent FeS4 trigonal pyramids, corners with six equivalent LiS4 trigonal pyramids, and an edgeedge with one FeS4 tetrahedra. There are a spread of Fe–S bond distances ranging from 2.30–2.33 Å. In the second Fe2+ site, Fe2+ is bonded to four equivalent S2- atoms to form distorted FeS4 trigonal pyramids that share corners with four equivalent FeS4 tetrahedra, corners with eight equivalent LiS4 trigonal pyramids, edges with two equivalent LiS4 trigonal pyramids, and edges with two equivalent FeS4 trigonal pyramids. There are two shorter (2.38 Å) and two longer (2.42 Å) Fe–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded to three equivalent Li1+ and three Fe2+ atoms to form distorted SLi3Fe3 octahedra that share corners with five equivalent SLi3Fe3 octahedra, corners with six equivalent SLiFe3 tetrahedra, edges with two equivalent SLi3Fe3 octahedra, and a faceface with one SLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 42–80°. In the second S2- site, S2- is bonded to one Li1+ and three equivalent Fe2+ atoms to form distorted SLiFe3 tetrahedra that share corners with six equivalent SLi3Fe3 octahedra, corners with four equivalent SLiFe3 tetrahedra, and an edgeedge with one SLiFe3 tetrahedra. The corner-sharing octahedra tilt angles range from 60–74°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2BiS3 by Materials Project

Li2BiS3 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S+1.67- atoms to form LiS5 trigonal bipyramids that share corners with two equivalent BiS6 octahedra, corners with three equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with four equivalent BiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and edges with three equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 21–73°. There are a spread of Li–S bond distances ranging from 2.48–2.86 Å. In the second Li1+ site, Li1+ is bonded to four S+1.67- atoms to form distorted LiS4 tetrahedra that share corners with four equivalent BiS6 octahedra, corners with three equivalent LiS5 trigonal bipyramids, edges with two equivalent BiS6 octahedra, an edgeedge with one LiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 10–86°. There are a spread of Li–S bond distances ranging from 2.39–2.64 Å. Bi3+ is bonded to six S+1.67- atoms to form distorted BiS6 octahedra that share corners with two equivalent BiS6 octahedra, corners with four equivalent LiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two equivalent BiS6 octahedra, edges with two equivalent LiS4 tetrahedra, and edges with four equivalent LiS5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 8°. There are a spread of Bi–S bond distances ranging from 2.69–3.33 Å. There are three inequivalent S+1.67- sites. In the first S+1.67- site, S+1.67- is bonded in a 2-coordinate geometry to two equivalent Li1+ and two equivalent Bi3+ atoms. In the second S+1.67- site, S+1.67- is bonded to three Li1+ and two equivalent Bi3+ atoms to form distorted SLi3Bi2 square pyramids that share a cornercorner with one SLi4Bi2 octahedra, corners with two equivalent SLi3Bi2 square pyramids, edges with five equivalent SLi4Bi2 octahedra, and an edgeedge with one SLi3Bi2 square pyramid. The corner-sharing octahedral tilt angles are 21°. In the third S+1.67- site, S+1.67- is bonded to four Li1+ and two equivalent Bi3+ atoms to form distorted SLi4Bi2 octahedra that share corners with two equivalent SLi4Bi2 octahedra, a cornercorner with one SLi3Bi2 square pyramid, edges with three equivalent SLi4Bi2 octahedra, and edges with five equivalent SLi3Bi2 square pyramids. The corner-sharing octahedral tilt angles are 12°.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3NbS4 by Materials Project

Li3NbS4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 square pyramids that share a cornercorner with one NbS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one LiS5 square pyramid, edges with two equivalent NbS4 tetrahedra, an edgeedge with one LiS5 trigonal bipyramid, and edges with two equivalent LiS4 trigonal pyramids. There are a spread of Li–S bond distances ranging from 2.58–3.00 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with four equivalent LiS5 square pyramids, corners with three equivalent NbS4 tetrahedra, corners with five equivalent LiS4 trigonal pyramids, an edgeedge with one LiS5 square pyramid, 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 2.54–2.72 Å. In the third Li1+ site, Li1+ is bonded to four S2- atoms to form LiS4 trigonal pyramids that share a cornercorner with one LiS5 square pyramid, corners with two equivalent NbS4 tetrahedra, corners with five equivalent LiS5 trigonal bipyramids, edges with two equivalent LiS5 square pyramids, and an edgeedge with one NbS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.46–2.89 Å. Nb5+ is bonded to four S2- atoms to form NbS4 tetrahedra that share a cornercorner with one LiS5 square pyramid, corners with three equivalent LiS5 trigonal bipyramids, corners with two equivalent LiS4 trigonal pyramids, edges with two equivalent LiS5 square pyramids, an edgeedge with one LiS5 trigonal bipyramid, and an edgeedge with one LiS4 trigonal pyramid. There are a spread of Nb–S bond distances ranging from 2.27–2.30 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi4Nb trigonal bipyramids. In the third S2- site, S2- is bonded to four Li1+ and one Nb5+ atom to form a mixture of distorted edge and corner-sharing SLi4Nb square pyramids. In the fourth S2- site, S2- is bonded in a distorted see-saw-like geometry to three Li1+ and one Nb5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3Cr2(PS4)3 by Materials Project

Li3Cr2(PS4)3 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 in a 5-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.63–3.25 Å. In the second Li1+ site, Li1+ is bonded to four S2- atoms to form distorted LiS4 trigonal pyramids that share corners with two CrS6 octahedra, corners with two PS4 tetrahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 62–75°. There are a spread of Li–S bond distances ranging from 2.57–2.73 Å. In the third Li1+ site, Li1+ is bonded in a 3-coordinate geometry to five S2- atoms. There are a spread of Li–S bond distances ranging from 2.55–3.30 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.38–2.46 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one LiS4 trigonal pyramid, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.36–2.46 Å. There are three inequivalent P5+ sites. In the first P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS4 trigonal pyramid and edges with two CrS6 octahedra. There are two shorter (2.04 Å) and two longer (2.07 Å) P–S bond lengths. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share a cornercorner with one LiS4 trigonal pyramid and edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.12 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra and an edgeedge with one LiS4 trigonal pyramid. There are a spread of P–S bond distances ranging from 2.02–2.11 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the third S2- site, S2- is bonded in a T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the fourth S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr3+, and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted T-shaped geometry to two Li1+ and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Li1+, one Cr3+, and one P5+ atom. In the seventh S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted trigonal pyramidal geometry to two Li1+, one Cr3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 4-coordinate geometry to one Li1+, two Cr3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to three Li1+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr3+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr3+, and one P5+ atom.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li3PS4 by Materials Project

Li3PS4 is Aluminum carbonitride-like 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 LiS6 octahedra, corners with two equivalent PS4 tetrahedra, corners with four equivalent LiS4 tetrahedra, an edgeedge with one LiS6 octahedra, and an edgeedge with one PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 18–54°. There are a spread of Li–S bond distances ranging from 2.46–2.49 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form distorted LiS6 octahedra that share corners with two equivalent PS4 tetrahedra, corners with eight equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with two equivalent LiS4 tetrahedra, and edges with two equivalent PS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.47–3.17 Å. P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share corners with two equivalent LiS6 octahedra, corners with four equivalent LiS4 tetrahedra, edges with two equivalent LiS6 octahedra, and edges with two equivalent LiS4 tetrahedra. The corner-sharing octahedral tilt angles are 53°. There are a spread of P–S bond distances ranging from 2.04–2.10 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 5-coordinate geometry to four Li1+ and one P5+ atom. In the second S2- site, S2- is bonded to four Li1+ and one P5+ atom to form distorted SLi4P trigonal bipyramids that share corners with two equivalent SLi4P trigonal bipyramids, corners with six equivalent SLi3P trigonal pyramids, and edges with two equivalent SLi3P trigonal pyramids. In the third S2- site, S2- is bonded to three Li1+ and one P5+ atom to form distorted SLi3P trigonal pyramids that share corners with three equivalent SLi4P trigonal bipyramids, corners with four equivalent SLi3P trigonal pyramids, and an edgeedge with one SLi4P trigonal bipyramid.

36 MATERIALS SCIENCE↗