Materials Data on Li8Ti16CuS32 by Materials Project

Abstract

Li8Ti16CuS32 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are eight inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 6-coordinate geometry to one Cu1+ and six S2- atoms. The Li–Cu bond length is 2.54 Å. There are a spread of Li–S bond distances ranging from 2.40–2.72 Å. In the second Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with two LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. All Li–S bond lengths are 2.53 Å. In the third Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, an edgeedge with one LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are four shorter (2.53 Å) and two longer (2.54 Å) Li–S bond lengths. In the fourth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Li–S bond distances ranging from 2.52–2.55 Å. In the fifth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with two LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are one shorter (2.52 Å) and five longer (2.53 Å) Li–S bond lengths. In the sixth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are four shorter (2.52 Å) and two longer (2.54 Å) Li–S bond lengths. In the seventh Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with two LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Li–S bond distances ranging from 2.50–2.56 Å. In the eighth Li1+ site, Li1+ is bonded to six S2- atoms to form LiS6 octahedra that share corners with six TiS6 octahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Li–S bond distances ranging from 2.51–2.54 Å. There are sixteen inequivalent Ti+3.44+ sites. In the first Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuLiS4 tetrahedra, an edgeedge with one LiS6 octahedra, and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.49 Å. In the second Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six LiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are two shorter (2.44 Å) and four longer (2.46 Å) Ti–S bond lengths. In the third Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with two equivalent CuLiS4 tetrahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. There are a spread of Ti–S bond distances ranging from 2.43–2.47 Å. In the fourth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, corners with three equivalent CuLiS4 tetrahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–2°. There are a spread of Ti–S bond distances ranging from 2.40–2.51 Å. In the fifth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–2°. There are a spread of Ti–S bond distances ranging from 2.41–2.47 Å. In the sixth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with two equivalent CuLiS4 tetrahedra, an edgeedge with one LiS6 octahedra, and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.42–2.49 Å. In the seventh Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with four LiS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.45–2.47 Å. In the eighth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with four LiS6 octahedra and edges with six TiS6 octahedra. There are four shorter (2.46 Å) and two longer (2.47 Å) Ti–S bond lengths. In the ninth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six LiS6 octahedra, edges with two equivalent LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 2–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.47 Å. In the tenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedral tilt angles are 2°. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. In the eleventh Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share edges with five LiS6 octahedra and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. In the twelfth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, a cornercorner with one CuLiS4 tetrahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.50 Å. In the thirteenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six LiS6 octahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.48 Å. In the fourteenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with three equivalent LiS6 octahedra, a cornercorner with one CuLiS4 tetrahedra, edges with three LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. There are a spread of Ti–S bond distances ranging from 2.43–2.50 Å. In the fifteenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share corners with six LiS6 octahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. In the sixteenth Ti+3.44+ site, Ti+3.44+ is bonded to six S2- atoms to form TiS6 octahedra that share a cornercorner with one CuLiS4 tetrahedra, edges with four LiS6 octahedra, and edges with six TiS6 octahedra. There are a spread of Ti–S bond distances ranging from 2.44–2.48 Å. Cu1+ is bonded to one Li1+ and four S2- atoms to form distorted CuLiS4 tetrahedra that share corners with twelve TiS6 octahedra and corners with five SLiTi3Cu square pyramids. The corner-sharing octahedra tilt angles range from 55–61°. There are a spread of Cu–S bond distances ranging from 2.20–2.27 Å. There are thirty-two inequivalent S2- sites. In the first S2- site, S2- is bonded to one Li1+, three Ti+3.44+, and one Cu1+ atom to form distorted SLiTi3Cu square pyramids that share corners with three equivalent SLi2Ti3 square pyramids, a cornercorner with one CuLiS4 tetrahedra, a cornercorner with one STi3Cu trigonal pyramid, and edges with five SLiTi3Cu square pyramids. In the second S2- site, S2- is bonded to one Li1+, three Ti+3.44+, and one Cu1+ atom to form distorted SLiTi3Cu square pyramids that share a cornercorner with one CuLiS4 tetrahedra, a cornercorner with one STi3Cu trigonal pyramid, and edges with six SLiTi3Cu square pyramids. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to three Ti+3.44+ atoms. In the fourth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the fifth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with five SLi2Ti3 square pyramids, a cornercorner with one CuLiS4 tetrahedra, and edges with five SLi2Ti3 square pyramids. In the sixth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with five SLi2Ti3 square pyramids, a cornercorner with one CuLiS4 tetrahedra, and edges with five SLi2Ti3 square pyramids. In the seventh S2- site, S2- is bonded to one Li1+, three Ti+3.44+, and one Cu1+ atom to form distorted SLiTi3Cu square pyramids that share corners with three equivalent SLi2Ti3 square pyramids, a cornercorner with one CuLiS4 tetrahedra, a cornercorner with one STi3Cu trigonal pyramid, and edges with five SLiTi3Cu square pyramids. In the eighth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form a mixture of edge and corner-sharing SLi2Ti3 square pyramids. In the ninth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the tenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the eleventh S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the twelfth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the thirteenth S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the fourteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form a mixture of edge and corner-sharing SLi2Ti3 square pyramids. In the fifteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form a mixture of edge and corner-sharing SLi2Ti3 square pyramids. In the sixteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with nine SLi2Ti3 square pyramids, edges with three SLi3Ti3 octahedra, and edges with three SLi2Ti3 square pyramids. In the seventeenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form a mixture of edge and corner-sharing SLi2Ti3 square pyramids. In the eighteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with five SLi2Ti3 square pyramids, an edgeedge with one SLi3Ti3 octahedra, and edges with five SLi2Ti3 square pyramids. In the nineteenth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with three equivalent SLi3Ti3 octahedra, corners with two equivalent SLi2Ti3 square pyramids, and edges with six SLi2Ti3 square pyramids. The corner-sharing octahedral tilt angles are 1°. In the twentieth S2- site, S2- is bonded to two Li1+ and three Ti+3.44+ atoms to form SLi2Ti3 square pyramids that share corners with six SLi2Ti3 square pyramids, edges with three SLi3Ti3 octahedra, and edges with four SLi2Ti3 square pyramids. In the twenty-first S2- site, S2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three Ti+3.44+ atoms. In the