Materials Data on TlV2Cr3S8 by Materials Project

Abstract

V2Cr3TlS8 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent V+3.50+ sites. In the first V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four VS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 48–51°. There are a spread of V–S bond distances ranging from 2.33–2.58 Å. In the second V+3.50+ site, V+3.50+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent CrS6 octahedra, and edges with four VS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of V–S bond distances ranging from 2.33–2.45 Å. There are three inequivalent Cr+2.67+ sites. In the first Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 48–52°. There are a spread of Cr–S bond distances ranging from 2.36–2.49 Å. In the second Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with two equivalent CrS6 octahedra, corners with four VS6 octahedra, edges with four CrS6 octahedra, and a faceface with one CrS6 octahedra. The corner-sharing octahedra tilt angles range from 46–51°. There are a spread of Cr–S bond distances ranging from 2.35–2.52 Å. In the third Cr+2.67+ site, Cr+2.67+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four CrS6 octahedra, edges with two equivalent CrS6 octahedra, edges with four VS6 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 2.34–2.52 Å. Tl1+ is bonded in a 12-coordinate geometry to ten S2- atoms. There are a spread of Tl–S bond distances ranging from 3.36–3.57 Å. There are eight inequivalent S2- sites. In the first S2- site, S2- is bonded in a 3-coordinate geometry to one V+3.50+, two equivalent Cr+2.67+, and two equivalent Tl1+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to three V+3.50+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent V+3.50+ and three Cr+2.67+ atoms. In the fourth S2- site, S2- is bonded to one V+3.50+ and four Cr+2.67+ atoms to form distorted edge-sharing SVCr4 trigonal bipyramids. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr+2.67+ and two equivalent Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three Cr+2.67+ and two equivalent Tl1+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to three V+3.50+, one Cr+2.67+, and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V+3.50+, two Cr+2.67+, and one Tl1+ atom.