Materials Data on Nd(BrO6)3 by Materials Project

Abstract

Nd(O6Br)3 crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four Nd(O6Br)3 clusters. Nd is bonded in a 12-coordinate geometry to twelve O atoms. There are a spread of Nd–O bond distances ranging from 2.38–3.13 Å. There are eleven inequivalent O sites. In the first O site, O is bonded in a water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the second O site, O is bonded in a water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the third O site, O is bonded in a distorted water-like geometry to one Nd and one Br atom. The O–Br bond length is 1.72 Å. In the fourth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the fifth O site, O is bonded in a single-bond geometry to one Br atom. The O–Br bond length is 1.65 Å. In the sixth O site, O is bonded in a water-like geometry to two equivalent O atoms. Both O–O bond lengths are 1.45 Å. In the seventh O site, O is bonded in a water-like geometry to two O atoms. There is one shorter (1.45 Å) and one longer (1.46 Å) O–O bond length. In the eighth O site, O is bonded in a single-bond geometry to one Nd atom. In the ninth O site, O is bonded in a single-bond geometry to one Nd atom. In the tenth O site, O is bonded in a distorted water-like geometry to one Nd and two equivalent O atoms. In the eleventh O site, O is bonded in a distorted trigonal non-coplanar geometry to one Nd and two O atoms. There are two inequivalent Br sites. In the first Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms. In the second Br site, Br is bonded in a trigonal non-coplanar geometry to three O atoms.