Materials Data on K3Cr2(PS4)3 by Materials Project

Abstract

K3Cr2P3S12 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are three inequivalent K1+ sites. In the first K1+ site, K1+ is bonded in a 9-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.28–3.70 Å. In the second K1+ site, K1+ is bonded in a 6-coordinate geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.20–3.59 Å. In the third K1+ site, K1+ is bonded in a distorted hexagonal planar geometry to six S2- atoms. There are a spread of K–S bond distances ranging from 3.24–3.47 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.40–2.48 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share an edgeedge with one CrS6 octahedra and edges with three PS4 tetrahedra. There are a spread of Cr–S bond distances ranging from 2.39–2.49 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 edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.12 Å. In the second P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are a spread of P–S bond distances ranging from 1.99–2.13 Å. In the third P5+ site, P5+ is bonded to four S2- atoms to form PS4 tetrahedra that share edges with two CrS6 octahedra. There are two shorter (2.05 Å) and two longer (2.06 Å) P–S bond lengths. There are twelve inequivalent S2- sites. In the first S2- site, S2- is bonded to two K1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SK2CrP trigonal pyramids. In the second S2- site, S2- is bonded in a 4-coordinate geometry to two equivalent K1+, one Cr3+, and one P5+ atom. In the third S2- site, S2- is bonded in an L-shaped geometry to one Cr3+ and one P5+ atom. In the fourth S2- site, S2- is bonded to two K1+, one Cr3+, and one P5+ atom to form distorted edge-sharing SK2CrP trigonal pyramids. In the fifth S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one K1+, one Cr3+, and one P5+ atom. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to two Cr3+ and one P5+ atom. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom. In the eighth S2- site, S2- is bonded in a distorted L-shaped geometry to one K1+, one Cr3+, and one P5+ atom. In the ninth S2- site, S2- is bonded in a 2-coordinate geometry to two K1+, one Cr3+, and one P5+ atom. In the tenth S2- site, S2- is bonded in a 4-coordinate geometry to one K1+, two Cr3+, and one P5+ atom. In the eleventh S2- site, S2- is bonded in a 3-coordinate geometry to one K1+, one Cr3+, and one P5+ atom. In the twelfth S2- site, S2- is bonded in a 4-coordinate geometry to three K1+ and one P5+ atom.