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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on LiNi9S10 by Materials Project

LiNi9S10 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–S bond distances ranging from 2.46–2.52 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Li–S bond distances ranging from 2.46–2.53 Å. There are eighteen inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.34–2.47 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of Ni–S bond distances ranging from 2.28–2.46 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.41 Å. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.43 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.51 Å. In the sixth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.29–2.52 Å. In the seventh Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.34–2.42 Å. In the eighth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.31–2.41 Å. In the ninth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Ni–S bond distances ranging from 2.28–2.46 Å. In the tenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.29–2.52 Å. In the eleventh Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.34–2.48 Å. In the twelfth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.42 Å. In the thirteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.42 Å. In the fourteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.48 Å. In the fifteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 45–53°. There are a spread of Ni–S bond distances ranging from 2.30–2.41 Å. In the sixteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.34–2.47 Å. In the seventeenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of Ni–S bond distances ranging from 2.33–2.41 Å. In the eighteenth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with two equivalent LiS6 octahedra, corners with ten NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.51 Å. There are twenty inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the seventh S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the ninth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the tenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the eleventh S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the twelfth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the thirteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fourteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fifteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the sixteenth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the seventeenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the eighteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the nineteenth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the twentieth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNiS2 by Materials Project

LiNiS2 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are a spread of Li–S bond distances ranging from 2.57–2.61 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six LiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are a spread of Li–S bond distances ranging from 2.55–2.62 Å. There are two inequivalent Ni3+ sites. In the first Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve LiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–49°. There are three shorter (2.32 Å) and three longer (2.33 Å) Ni–S bond lengths. In the second Ni3+ site, Ni3+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve LiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–50°. There are four shorter (2.32 Å) and two longer (2.33 Å) Ni–S bond lengths. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiS)2 by Materials Project

Li(NiS)2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Li1+ is bonded to six equivalent S2- atoms to form LiS6 octahedra that share corners with twelve equivalent NiS4 tetrahedra, edges with six equivalent LiS6 octahedra, and edges with six equivalent NiS4 tetrahedra. All Li–S bond lengths are 2.63 Å. Ni+1.50+ is bonded to four equivalent S2- atoms to form NiS4 tetrahedra that share corners with six equivalent LiS6 octahedra, corners with six equivalent NiS4 tetrahedra, edges with three equivalent LiS6 octahedra, and edges with three equivalent NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 20–54°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. S2- is bonded to three equivalent Li1+ and four equivalent Ni+1.50+ atoms to form a mixture of distorted corner and edge-sharing SLi3Ni4 pentagonal bipyramids.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li(NiS)2 by Materials Project

Li(NiS)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, edges with four NiS4 tetrahedra, and faces with two NiS4 tetrahedra. The corner-sharing octahedra tilt angles range from 40–46°. There are a spread of Li–S bond distances ranging from 2.47–2.75 Å. There are two inequivalent Ni+1.50+ sites. In the first Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–58°. There are three shorter (2.22 Å) and one longer (2.25 Å) Ni–S bond lengths. In the second Ni+1.50+ site, Ni+1.50+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with five equivalent LiS6 octahedra, corners with ten NiS4 tetrahedra, edges with two equivalent LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–59°. There are a spread of Ni–S bond distances ranging from 2.22–2.25 Å. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms. In the second S2- site, S2- is bonded in a 7-coordinate geometry to three equivalent Li1+ and four Ni+1.50+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on LiNi9S10 by Materials Project

LiNi9S10 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with twelve NiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are two shorter (2.43 Å) and four longer (2.47 Å) Li–S bond lengths. There are five inequivalent Ni+2.11+ sites. In the first Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share a cornercorner with one LiS6 octahedra, corners with eleven NiS6 octahedra, edges with six NiS6 octahedra, a faceface with one LiS6 octahedra, and a faceface with one NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.33–2.42 Å. In the second Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, an edgeedge with one LiS6 octahedra, edges with five NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of Ni–S bond distances ranging from 2.31–2.42 Å. In the third Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with twelve NiS6 octahedra, edges with two equivalent LiS6 octahedra, edges with four NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.32–2.42 Å. In the fourth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with four equivalent LiS6 octahedra, corners with eight NiS6 octahedra, edges with six NiS6 octahedra, and faces with two equivalent NiS6 octahedra. The corner-sharing octahedra tilt angles range from 46–52°. There are a spread of Ni–S bond distances ranging from 2.30–2.42 Å. In the fifth Ni+2.11+ site, Ni+2.11+ is bonded to six S2- atoms to form NiS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with nine NiS6 octahedra, edges with six NiS6 octahedra, and faces with two NiS6 octahedra. The corner-sharing octahedra tilt angles range from 47–51°. There are a spread of Ni–S bond distances ranging from 2.30–2.41 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the third S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fourth S2- site, S2- is bonded in a 6-coordinate geometry to one Li1+ and five Ni+2.11+ atoms. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to six Ni+2.11+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Li2Ni2S3 by Materials Project

Li2Ni2S3 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 five S2- atoms to form LiS5 trigonal bipyramids that share corners with five LiS6 octahedra, corners with six NiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three NiS4 tetrahedra, edges with two equivalent LiS5 trigonal bipyramids, and a faceface with one LiS6 octahedra. The corner-sharing octahedra tilt angles range from 26–54°. There are a spread of Li–S bond distances ranging from 2.43–2.70 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with eight NiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, edges with three equivalent LiS6 octahedra, edges with four NiS4 tetrahedra, and faces with two equivalent LiS5 trigonal bipyramids. There are a spread of Li–S bond distances ranging from 2.59–2.71 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six NiS4 tetrahedra, corners with six equivalent LiS5 trigonal bipyramids, edges with five LiS6 octahedra, and edges with six NiS4 tetrahedra. There are a spread of Li–S bond distances ranging from 2.61–2.78 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with three LiS6 octahedra, corners with five NiS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with three LiS6 octahedra, an edgeedge with one NiS4 tetrahedra, and edges with two equivalent LiS5 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 26–56°. There are a spread of Ni–S bond distances ranging from 2.17–2.25 Å. In the second Ni2+ site, Ni2+ is bonded to four S2- atoms to form NiS4 tetrahedra that share corners with four LiS6 octahedra, corners with three equivalent NiS4 tetrahedra, corners with four equivalent LiS5 trigonal bipyramids, edges with two LiS6 octahedra, edges with two NiS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. The corner-sharing octahedra tilt angles range from 19–58°. There are a spread of Ni–S bond distances ranging from 2.17–2.24 Å. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a 7-coordinate geometry to four Li1+ and three Ni2+ atoms. In the second S2- site, S2- is bonded in a 6-coordinate geometry to three Li1+ and three Ni2+ atoms. In the third S2- site, S2- is bonded to four Li1+ and two Ni2+ atoms to form a mixture of distorted face, edge, and corner-sharing SLi4Ni2 pentagonal pyramids.

36 MATERIALS SCIENCE↗