Materials Data on V4(CrS2)5 by Materials Project

Abstract

V4(CrS2)5 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve CrS6 octahedra, edges with five VS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of V–S bond distances ranging from 2.41–2.45 Å. In the second V2+ site, V2+ is bonded to six S2- atoms to form VS6 octahedra that share corners with twelve CrS6 octahedra, edges with four VS6 octahedra, and faces with two CrS6 octahedra. The corner-sharing octahedra tilt angles range from 43–53°. There are a spread of V–S bond distances ranging from 2.41–2.51 Å. There are three inequivalent Cr+2.40+ sites. In the first Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with eleven VS6 octahedra, edges with six CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 42–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.45 Å. In the second Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with nine VS6 octahedra, edges with six CrS6 octahedra, and faces with two VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of Cr–S bond distances ranging from 2.38–2.46 Å. In the third Cr+2.40+ site, Cr+2.40+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with eight VS6 octahedra, edges with six CrS6 octahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 43–52°. There are a spread of Cr–S bond distances ranging from 2.41–2.46 Å. There are five inequivalent S2- sites. In the first S2- site, S2- is bonded to two equivalent V2+ and three Cr+2.40+ atoms to form distorted SV2Cr3 square pyramids that share corners with three SV3Cr3 pentagonal pyramids, corners with four SV2Cr3 square pyramids, corners with two equivalent SV2Cr3 trigonal bipyramids, edges with four SV3Cr3 pentagonal pyramids, edges with two SV2Cr3 square pyramids, and edges with two equivalent SV2Cr3 trigonal bipyramids. In the second S2- site, S2- is bonded to three V2+ and three Cr+2.40+ atoms to form distorted SV3Cr3 pentagonal pyramids that share corners with two equivalent SV3Cr3 pentagonal pyramids, corners with three SV2Cr3 square pyramids, a cornercorner with one SV2Cr3 trigonal bipyramid, edges with five SV3Cr3 pentagonal pyramids, edges with five SV2Cr3 square pyramids, and edges with two equivalent SV2Cr3 trigonal bipyramids. In the third S2- site, S2- is bonded to two V2+ and three Cr+2.40+ atoms to form distorted SV2Cr3 square pyramids that share corners with two equivalent SV3Cr3 pentagonal pyramids, corners with three equivalent SV2Cr3 square pyramids, corners with four equivalent SV2Cr3 trigonal bipyramids, edges with six SV3Cr3 pentagonal pyramids, and edges with two SV2Cr3 square pyramids. In the fourth S2- site, S2- is bonded to three V2+ and three Cr+2.40+ atoms to form distorted SV3Cr3 pentagonal pyramids that share corners with three SV3Cr3 pentagonal pyramids, corners with two equivalent SV2Cr3 square pyramids, a cornercorner with one SV2Cr3 trigonal bipyramid, edges with four SV3Cr3 pentagonal pyramids, edges with five SV2Cr3 square pyramids, and edges with three equivalent SV2Cr3 trigonal bipyramids. In the fifth S2- site, S2- is bonded to two V2+ and three Cr+2.40+ atoms to form distorted SV2Cr3 trigonal bipyramids that share corners with two SV3Cr3 pentagonal pyramids, corners with six SV2Cr3 square pyramids, a cornercorner with one SV2Cr3 trigonal bipyramid, edges with five SV3Cr3 pentagonal pyramids, edges with two equivalent SV2Cr3 square pyramids, and an edgeedge with one SV2Cr3 trigonal bipyramid.