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 to five O and two equivalent Br atoms to form a mixture of distorted edge and corner-sharing SrBr2O5 pentagonal bipyramids. There are a spread of Sr–O bond distances ranging from 2.51–2.78 Å. There are one shorter (2.96 Å) and one longer (2.99 Å) Sr–Br bond lengths. There are five inequivalent O sites. In the first O site, O is bonded in a single-bond geometry to one O atom. The O–O bond length is 1.25 Å. In the second O site, O is bonded in a bent 120 degrees geometry to one Sr and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Sr and one O atom. The O–O bond length is 1.36 Å. In the fourth O site, O is bonded in a trigonal planar geometry to two equivalent Sr and one O atom. The O–O bond length is 1.28 Å. In the fifth O site, O is bonded in a single-bond geometry to one O atom. Br is bonded in a bent 150 degrees geometry to two equivalent Sr atoms.