Materials Data on TlV(CrS2)4 by Materials Project

Abstract

VTl(CrS2)4 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are a spread of V–S bond distances ranging from 2.36–2.55 Å. There are four inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the second Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent VS6 octahedra, corners with four CrS6 octahedra, edges with four CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–52°. There are three shorter (2.36 Å) and three longer (2.47 Å) Cr–S bond lengths. In the third Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.34–2.51 Å. In the fourth Cr3+ site, Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent VS6 octahedra, and edges with four CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–49°. There are a spread of Cr–S bond distances ranging from 2.37–2.40 Å. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.33–3.59 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent V3+, one Cr3+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded to one V3+ and four Cr3+ atoms to form distorted edge-sharing SVCr4 trigonal bipyramids. In the fourth S2- site, S2- is bonded to two equivalent V3+ and three Cr3+ atoms to form distorted edge-sharing SV2Cr3 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to four Cr3+ and one Tl1+ atom. In the sixth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to one V3+, three Cr3+, and one Tl1+ atom. In the seventh S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms. In the eighth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr3+ and two equivalent Tl1+ atoms.