Materials Data on Rb2LiNbS4 by Materials Project

Abstract

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.