Materials Data on CaCrO6 by Materials Project

Abstract

CaCrO6 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. there are two inequivalent Ca sites. In the first Ca site, Ca is bonded to six O atoms to form distorted CaO6 octahedra that share corners with four equivalent CrO4 tetrahedra. There are a spread of Ca–O bond distances ranging from 2.31–2.55 Å. In the second Ca site, Ca is bonded in a 4-coordinate geometry to eight O atoms. There are a spread of Ca–O bond distances ranging from 2.28–2.87 Å. Cr is bonded to four O atoms to form CrO4 tetrahedra that share corners with two equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 27–57°. There are a spread of Cr–O bond distances ranging from 1.63–1.78 Å. There are seven inequivalent O sites. In the first O site, O is bonded in a distorted single-bond geometry to one Ca, one Cr, and one O atom. The O–O bond length is 1.70 Å. In the second O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cr atom. In the third O site, O is bonded in a bent 150 degrees geometry to one Ca and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to two Ca atoms. In the fifth O site, O is bonded in a 4-coordinate geometry to two Ca and two equivalent O atoms. In the sixth O site, O is bonded in a bent 120 degrees geometry to one Ca and one Cr atom. In the seventh O site, O is bonded in a 1-coordinate geometry to one Ca and one O atom. The O–O bond length is 1.26 Å.