Materials Data on KCr2FeO10 by Materials Project

Abstract

KCr2FeO10 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. K is bonded in a 10-coordinate geometry to ten O atoms. There are a spread of K–O bond distances ranging from 2.90–3.22 Å. 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 40°. There is two shorter (1.62 Å) and two longer (1.72 Å) Cr–O bond length. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are four shorter (1.98 Å) and two longer (2.10 Å) Fe–O bond lengths. There are four inequivalent O sites. In the first O site, O is bonded in a 2-coordinate geometry to one K, one Cr, and one Fe atom. In the second O site, O is bonded in a distorted single-bond geometry to one K and one Cr atom. In the third O site, O is bonded in a single-bond geometry to two equivalent K and one Cr atom. In the fourth O site, O is bonded in a single-bond geometry to one Fe atom.