Materials Data on TaTlCl6 by Materials Project

Abstract

TaTlCl6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Ta5+ is bonded to six Cl1- atoms to form TaCl6 octahedra that share corners with two equivalent TlCl12 cuboctahedra, edges with two equivalent TlCl12 cuboctahedra, and faces with two equivalent TlCl12 cuboctahedra. There are four shorter (2.37 Å) and two longer (2.38 Å) Ta–Cl bond lengths. Tl1+ is bonded to twelve Cl1- atoms to form TlCl12 cuboctahedra that share corners with four equivalent TlCl12 cuboctahedra, corners with two equivalent TaCl6 octahedra, edges with four equivalent TlCl12 cuboctahedra, edges with two equivalent TaCl6 octahedra, and faces with two equivalent TaCl6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are a spread of Tl–Cl bond distances ranging from 3.64–3.76 Å. There are three inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent Tl1+ atoms. In the second Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent Tl1+ atoms. In the third Cl1- site, Cl1- is bonded in a single-bond geometry to one Ta5+ and two equivalent Tl1+ atoms.