Materials Data on Tl2V9CrS16 by Materials Project

Abstract

V9CrTl2S16 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are five inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four TlS10 cuboctahedra, corners with six VS6 octahedra, edges with four VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. There are a spread of V–S bond distances ranging from 2.27–2.51 Å. In the second V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with four TlS10 cuboctahedra, corners with two equivalent CrS6 octahedra, corners with four VS6 octahedra, edges with four VS6 octahedra, a faceface with one TlS10 cuboctahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are a spread of V–S bond distances ranging from 2.26–2.54 Å. In the third V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four VS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with six VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 50–53°. There are a spread of V–S bond distances ranging from 2.26–2.62 Å. In the fourth V3+ site, V3+ is bonded to six S2- atoms to form VS6 octahedra that share corners with three equivalent TlS10 cuboctahedra, corners with four VS6 octahedra, an edgeedge with one TlS10 cuboctahedra, edges with two equivalent CrS6 octahedra, edges with four VS6 octahedra, and a faceface with one VS6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–S bond distances ranging from 2.24–2.64 Å. In the fifth 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 TlS10 cuboctahedra, and edges with six VS6 octahedra. The corner-sharing octahedral tilt angles are 47°. There are four shorter (2.38 Å) and two longer (2.40 Å) V–S bond lengths. Cr3+ is bonded to six S2- atoms to form CrS6 octahedra that share corners with four equivalent VS6 octahedra, edges with four equivalent TlS10 cuboctahedra, edges with two equivalent CrS6 octahedra, and edges with four equivalent VS6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are four shorter (2.35 Å) and two longer (2.37 Å) Cr–S bond lengths. There are two inequivalent Tl1+ sites. In the first Tl1+ site, Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with six VS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 11–42°. There are a spread of Tl–S bond distances ranging from 3.20–3.32 Å. In the second Tl1+ site, Tl1+ is bonded to ten S2- atoms to form distorted TlS10 cuboctahedra that share corners with fourteen VS6 octahedra, edges with two equivalent VS6 octahedra, edges with four equivalent CrS6 octahedra, faces with two equivalent TlS10 cuboctahedra, and faces with two equivalent VS6 octahedra. The corner-sharing octahedra tilt angles range from 12–42°. There are a spread of Tl–S bond distances ranging from 3.21–3.33 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 V3+ and two equivalent Tl1+ atoms. In the third S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fourth S2- site, S2- is bonded in a 5-coordinate geometry to five V3+ atoms. In the fifth S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms. In the sixth S2- site, S2- is bonded in a 3-coordinate geometry to three V3+ and two equivalent Tl1+ atoms. In the seventh S2- site, S2- is bonded in a 4-coordinate geometry to four V3+ and one Tl1+ atom. In the eighth S2- site, S2- is bonded in a 4-coordinate geometry to two V3+, two equivalent Cr3+, and one Tl1+ atom.