Materials Data on Nb3TlVCl11 by Materials Project

Abstract

Nb3VTlCl11 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Nb2+ sites. In the first Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form NbCl6 octahedra that share an edgeedge with one VCl6 octahedra and edges with three NbCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.67 Å. In the second Nb2+ site, Nb2+ is bonded to six Cl1- atoms to form distorted NbCl6 octahedra that share edges with two equivalent NbCl6 octahedra and a faceface with one VCl6 octahedra. There are a spread of Nb–Cl bond distances ranging from 2.46–2.65 Å. V4+ is bonded to six Cl1- atoms to form VCl6 octahedra that share edges with two equivalent NbCl6 octahedra and a faceface with one NbCl6 octahedra. There are a spread of V–Cl bond distances ranging from 2.44–2.48 Å. Tl1+ is bonded in a 9-coordinate geometry to nine Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.33–3.78 Å. There are eight inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two equivalent Nb2+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to three Nb2+ atoms. In the third Cl1- site, Cl1- is bonded in a distorted L-shaped geometry to one Nb2+, one V4+, and one Tl1+ atom. In the fourth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to two Nb2+ and one Tl1+ atom. In the fifth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb2+, one V4+, and one Tl1+ atom. In the sixth Cl1- site, Cl1- is bonded in a 2-coordinate geometry to one Nb2+, one V4+, and two equivalent Tl1+ atoms. In the seventh Cl1- site, Cl1- is bonded in a 3-coordinate geometry to two equivalent Nb2+ and one V4+ atom. In the eighth Cl1- site, Cl1- is bonded in a distorted water-like geometry to two equivalent Nb2+ and one Tl1+ atom.