Materials Data on K2LiVS4 by Materials Project

Abstract

K2LiVS4 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are four inequivalent K1+ sites. In the first K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with two equivalent KS7 pentagonal bipyramids, corners with three VS4 tetrahedra, corners with two LiS5 trigonal bipyramids, edges with three equivalent KS7 pentagonal bipyramids, edges with two VS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. There are a spread of K–S bond distances ranging from 3.21–3.49 Å. In the second K1+ site, K1+ is bonded in a 10-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.29–3.44 Å. In the third K1+ site, K1+ is bonded in a 7-coordinate geometry to seven S2- atoms. There are a spread of K–S bond distances ranging from 3.09–3.85 Å. In the fourth K1+ site, K1+ is bonded to seven S2- atoms to form distorted KS7 pentagonal bipyramids that share corners with two equivalent KS7 pentagonal bipyramids, corners with three VS4 tetrahedra, corners with two LiS5 trigonal bipyramids, edges with three equivalent KS7 pentagonal bipyramids, edges with two VS4 tetrahedra, and edges with two LiS5 trigonal bipyramids. There are a spread of K–S bond distances ranging from 3.20–3.51 Å. There are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two KS7 pentagonal bipyramids, a cornercorner with one VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two KS7 pentagonal bipyramids, edges with two VS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.54–2.71 Å. In the second Li1+ site, Li1+ is bonded to five S2- atoms to form LiS5 trigonal bipyramids that share corners with two KS7 pentagonal bipyramids, a cornercorner with one VS4 tetrahedra, corners with two equivalent LiS5 trigonal bipyramids, edges with two KS7 pentagonal bipyramids, edges with two VS4 tetrahedra, and an edgeedge with one LiS5 trigonal bipyramid. There are a spread of Li–S bond distances ranging from 2.53–2.74 Å. There are two inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three KS7 pentagonal bipyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two KS7 pentagonal bipyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.14–2.18 Å. In the second V5+ site, V5+ is bonded to four S2- atoms to form VS4 tetrahedra that share corners with three KS7 pentagonal bipyramids, a cornercorner with one LiS5 trigonal bipyramid, edges with two KS7 pentagonal bipyramids, and edges with two LiS5 trigonal bipyramids. There are a spread of V–S bond distances ranging from 2.14–2.18 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, two Li1+, and one V5+ atom. In the second S2- site, S2- is bonded in a 2-coordinate geometry to four K1+, one Li1+, and one V5+ atom. In the third S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one V5+ atom. In the fourth S2- site, S2- is bonded in a distorted octahedral geometry to three K1+, two Li1+, and one V5+ atom. In the fifth S2- site, S2- is bonded in a 6-coordinate geometry to three K1+, two Li1+, and one V5+ atom. In the sixth S2- site, S2- is bonded in a 6-coordinate geometry to five K1+ and one V5+ atom. In the seventh S2- site, S2- is bonded in a 2-coordinate geometry to three K1+, one Li1+, and one V5+ atom. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to two K1+, two Li1+, and one V5+ atom.