Materials Data on NaCr2FeO10 by Materials Project

Abstract

NaCr2FeO10 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Na is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Na–O bond distances ranging from 2.45–2.82 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent FeO6 octahedra. The corner-sharing octahedra tilt angles range from 35–48°. There are a spread of Cr–O bond distances ranging from 1.62–1.74 Å. Fe is bonded to six O atoms to form FeO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.84–1.99 Å. There are five 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 distorted bent 150 degrees geometry to one Na, one Cr, and one Fe atom. In the third O site, O is bonded in a distorted trigonal planar geometry to one Na, one Cr, and one Fe atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Na and one Cr atom. In the fifth O site, O is bonded in a single-bond geometry to one Na and one Cr atom.