Materials Data on NdCrO5 by Materials Project
NdCrO5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Nd sites. In the first Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.36–2.64 Å. In the second Nd site, Nd is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Nd–O bond distances ranging from 2.39–2.57 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 1.64–1.70 Å. In the second Cr site, Cr is bonded in a tetrahedral geometry to four O atoms. There is two shorter (1.65 Å) and two longer (1.69 Å) Cr–O bond length. There are ten inequivalent O sites. In the first O site, O is bonded in a 1-coordinate geometry to one Nd and one Cr atom. In the second O site, O is bonded in a distorted single-bond geometry to two Nd and one Cr atom. In the third O site, O is bonded in a distorted single-bond geometry to one Nd and one Cr atom. In the fourth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cr atom. In the fifth O site, O is bonded in a distorted single-bond geometry to two Nd and one Cr atom. In the sixth O site, O is bonded in a trigonal non-coplanar geometry to three Nd atoms. In the seventh O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the eighth O site, O is bonded in a distorted trigonal non-coplanar geometry to three Nd atoms. In the ninth O site, O is bonded in a bent 150 degrees geometry to one Nd and one Cr atom. In the tenth O site, O is bonded in a distorted bent 150 degrees geometry to one Nd and one Cr atom.