Materials Data on CsTaI6 by Materials Project

Abstract

CsTaI6 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded to twelve I1- atoms to form CsI12 cuboctahedra that share corners with four equivalent CsI12 cuboctahedra, corners with two equivalent TaI6 octahedra, edges with four equivalent CsI12 cuboctahedra, edges with two equivalent TaI6 octahedra, and faces with two equivalent TaI6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Cs–I bond distances ranging from 4.21–4.42 Å. Ta5+ is bonded to six I1- atoms to form TaI6 octahedra that share corners with two equivalent CsI12 cuboctahedra, edges with two equivalent CsI12 cuboctahedra, and faces with two equivalent CsI12 cuboctahedra. There are four shorter (2.77 Å) and two longer (2.78 Å) Ta–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the second I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom. In the third I1- site, I1- is bonded in a distorted single-bond geometry to two equivalent Cs1+ and one Ta5+ atom.