Materials Data on Nb2Tl5S4Cl9 by Materials Project

Abstract

Nb2Tl5S4Cl9 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. Nb5+ is bonded in a 8-coordinate geometry to four equivalent S2- and four Cl1- atoms. All Nb–S bond lengths are 2.52 Å. There are two shorter (2.55 Å) and two longer (2.63 Å) Nb–Cl bond lengths. There are two inequivalent Tl+1.40+ sites. In the first Tl+1.40+ site, Tl+1.40+ is bonded in a 10-coordinate geometry to two equivalent S2- and eight Cl1- atoms. Both Tl–S bond lengths are 3.66 Å. There are a spread of Tl–Cl bond distances ranging from 3.17–3.65 Å. In the second Tl+1.40+ site, Tl+1.40+ is bonded to six Cl1- atoms to form corner-sharing TlCl6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (3.20 Å) and two longer (3.61 Å) Tl–Cl bond lengths. S2- is bonded in a 10-coordinate geometry to two equivalent Nb5+ and two equivalent Tl+1.40+ atoms. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and four equivalent Tl+1.40+ atoms. In the second Cl1- site, Cl1- is bonded in a 3-coordinate geometry to one Nb5+ and four Tl+1.40+ atoms. In the third Cl1- site, Cl1- is bonded to six Tl+1.40+ atoms to form corner-sharing ClTl6 octahedra. The corner-sharing octahedral tilt angles are 0°.