Materials Data on TlCrNiF6 by Materials Project

Abstract

CrNiTlF6 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Cr3+ is bonded to six F1- atoms to form CrF6 octahedra that share corners with two equivalent CrF6 octahedra, corners with four equivalent NiF6 octahedra, and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 42–69°. There is four shorter (1.93 Å) and two longer (1.97 Å) Cr–F bond length. Ni2+ is bonded to six F1- atoms to form NiF6 octahedra that share corners with two equivalent NiF6 octahedra, corners with four equivalent CrF6 octahedra, and corners with six equivalent TlF6 octahedra. The corner-sharing octahedra tilt angles range from 45–68°. There are two shorter (1.99 Å) and four longer (2.03 Å) Ni–F bond lengths. Tl1+ is bonded to six F1- atoms to form TlF6 octahedra that share corners with six equivalent CrF6 octahedra and corners with six equivalent NiF6 octahedra. The corner-sharing octahedra tilt angles range from 66–69°. There are a spread of Tl–F bond distances ranging from 3.02–3.26 Å. There are three inequivalent F1- sites. In the first F1- site, F1- is bonded in a distorted bent 150 degrees geometry to two equivalent Cr3+ and one Tl1+ atom. In the second F1- site, F1- is bonded in a 2-coordinate geometry to two equivalent Ni2+ and one Tl1+ atom. In the third F1- site, F1- is bonded in a 2-coordinate geometry to one Cr3+, one Ni2+, and one Tl1+ atom.