Materials Data on ScBr2O7 by Materials Project

Abstract

ScO7Br2 crystallizes in the orthorhombic Pnnm space group. The structure is three-dimensional. Sc is bonded to seven O atoms to form distorted edge-sharing ScO7 trigonal bipyramids. There are a spread of Sc–O bond distances ranging from 1.93–2.96 Å. There are five inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to two equivalent O atoms. Both O–O bond lengths are 1.34 Å. In the second O site, O is bonded in a water-like geometry to two equivalent Sc atoms. In the third O site, O is bonded in a bent 120 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.76 Å. In the fourth O site, O is bonded in a distorted single-bond geometry to one Sc, one O, and one Br atom. The O–Br bond length is 2.58 Å. In the fifth O site, O is bonded in a bent 150 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.71 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a water-like geometry to two equivalent O atoms. In the second Br site, Br is bonded in a single-bond geometry to three O atoms.