Materials Data on ScBr3O7 by Materials Project

Abstract

ScO5Br3O2 crystallizes in the monoclinic P2/c space group. The structure is two-dimensional and consists of two hydrogen peroxide molecules and one ScO5Br3 sheet oriented in the (0, 1, 0) direction. In the ScO5Br3 sheet, Sc is bonded in a trigonal bipyramidal geometry to five O atoms. There are a spread of Sc–O bond distances ranging from 2.03–2.12 Å. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.94 Å. In the second O site, O is bonded in a distorted trigonal planar geometry to one Sc and two equivalent Br atoms. Both O–Br bond lengths are 2.06 Å. In the third O site, O is bonded in a distorted bent 150 degrees geometry to one Sc and one Br atom. The O–Br bond length is 1.78 Å. There are two inequivalent Br sites. In the first Br site, Br is bonded in a distorted bent 120 degrees geometry to two O atoms. In the second Br site, Br is bonded in a linear geometry to two equivalent O atoms.