Materials Data on CsV5S8 by Materials Project

Abstract

CsV5S8 is Orthorhombic Perovskite-like structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cs1+ is bonded to ten S2- atoms to form distorted CsS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with six VS6 octahedra, faces with two equivalent CsS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 14–49°. There are a spread of Cs–S bond distances ranging from 3.45–3.50 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent VS6 octahedra, edges with four equivalent CsS10 cuboctahedra, and edges with six VS6 octahedra. The corner-sharing octahedral tilt angles are 49°. There are four shorter (2.41 Å) and two longer (2.43 Å) V–S bond lengths. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent CsS10 cuboctahedra, corners with four equivalent VS6 octahedra, an edgeedge with one CsS10 cuboctahedra, edges with six VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are a spread of V–S bond distances ranging from 2.29–2.60 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four equivalent CsS10 cuboctahedra, corners with six VS6 octahedra, edges with four equivalent VS6 octahedra, a faceface with one CsS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are a spread of V–S bond distances ranging from 2.39–2.50 Å. There are four inequivalent S2- sites. In the first S2- site, S2- is bonded in a 4-coordinate geometry to one Cs1+ and four V3+ atoms. In the second S2- site, S2- is bonded in a 3-coordinate geometry to two equivalent Cs1+ and three V3+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three equivalent V3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms.