Materials Data on NbTlCl4O by Materials Project

Abstract

NbTlOCl4 crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. Nb5+ is bonded to two equivalent O2- and four Cl1- atoms to form distorted corner-sharing NbCl4O2 octahedra. The corner-sharing octahedral tilt angles are 5°. There are one shorter (1.78 Å) and one longer (2.26 Å) Nb–O bond lengths. There are a spread of Nb–Cl bond distances ranging from 2.41–2.43 Å. Tl1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Tl–Cl bond distances ranging from 3.26–3.65 Å. O2- is bonded in a distorted linear geometry to two equivalent Nb5+ atoms. There are four inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a distorted single-bond geometry to one Nb5+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms. In the fourth Cl1- site, Cl1- is bonded in a 1-coordinate geometry to one Nb5+ and two equivalent Tl1+ atoms.