Materials Data on YbCrO5 by Materials Project

Abstract

YbCrO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.31–2.67 Å. In the second Yb site, Yb is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Yb–O bond distances ranging from 2.29–2.52 Å. There are two inequivalent Cr sites. In the first Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.71 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There are a spread of Cr–O bond distances ranging from 1.64–1.70 Å. There are ten inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Cr atom. In the second O site, O is bonded in a 1-coordinate geometry to two Yb and one Cr atom. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Yb and one Cr atom. In the fourth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom. In the fifth O site, O is bonded in a 1-coordinate geometry to two Yb and one Cr atom. In the sixth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Yb atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom. In the eighth O site, O is bonded in a distorted trigonal planar geometry to three Yb atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom. In the tenth O site, O is bonded in a bent 150 degrees geometry to one Yb and one Cr atom.