Materials Data on LiCr2(PS4)3 by Materials Project

Abstract

LiCr2(PS4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Li1+ is bonded to five S2- atoms to form distorted LiS5 trigonal bipyramids that share corners with three CrS6 octahedra, a cornercorner with one PS4 tetrahedra, and edges with two PS4 tetrahedra. The corner-sharing octahedra tilt angles range from 45–66°. There are a spread of Li–S bond distances ranging from 2.62–3.06 Å. There are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent LiS5 trigonal bipyramids, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.31–2.49 Å. In the second Cr4+ site, Cr4+ is bonded to six S2- atoms to form CrS6 octahedra that share a cornercorner with one LiS5 trigonal bipyramid, an edgeedge with one CrS6 octahedra, and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.30–2.46 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 LiS5 trigonal bipyramid and edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 2.04–2.07 Å. In the second 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 LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.96–2.12 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 LiS5 trigonal bipyramid. There are a spread of P–S bond distances ranging from 1.96–2.12 Å. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the second S2- site, S2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the third S2- site, S2- is bonded in a distorted T-shaped geometry to two Cr4+ and one P5+ atom. In the fourth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Cr4+, and one P5+ atom. In the sixth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a distorted T-shaped geometry to one Li1+, one Cr4+, and one P5+ atom. In the eighth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the ninth S2- site, S2- is bonded in an L-shaped geometry to one Li1+ and one P5+ atom. In the tenth S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the eleventh S2- site, S2- is bonded in an L-shaped geometry to one Cr4+ and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 3-coordinate geometry to one Li1+, one Cr4+, and one P5+ atom.