Materials Data on TlCr2FeO10 by Materials Project

Abstract

Cr2FeTlO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 43°. There are a spread of Cr–O bond distances ranging from 1.62–1.72 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There is two shorter (1.74 Å) and four longer (2.01 Å) Fe–O bond length. Tl is bonded in a distorted linear geometry to six O atoms. There are two shorter (2.53 Å) and four longer (2.80 Å) Tl–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one Fe atom. In the second O site, O is bonded in a 2-coordinate geometry to one Cr, one Fe, and one Tl atom. In the third O site, O is bonded in a single-bond geometry to one Cr atom. In the fourth O site, O is bonded in a distorted single-bond geometry to one Cr and one Tl atom.