Materials Data on SrBrO5 by Materials Project

Abstract

SrO5Br crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one SrO5Br sheet oriented in the (0, 1, 0) direction. Sr is bonded in a 8-coordinate geometry to eight O atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.86 Å. There are five inequivalent O sites. In the first O site, O is bonded in a trigonal non-coplanar geometry to one Sr and two O atoms. There is one shorter (1.28 Å) and one longer (1.79 Å) O–O bond length. In the second O site, O is bonded in a distorted trigonal planar geometry to two equivalent Sr and one O atom. In the third O site, O is bonded to three equivalent Sr and one Br atom to form a mixture of distorted edge and corner-sharing OSr3Br tetrahedra. The O–Br bond length is 1.88 Å. In the fourth O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Sr and one O atom. The O–O bond length is 1.30 Å. In the fifth O site, O is bonded in a distorted water-like geometry to two O atoms. Br is bonded in a single-bond geometry to one O atom.