Materials Data on Sr5Re3BrO15 by Materials Project

Abstract

Sr5Re3O15Br crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to eight O2- and one Br1- atom. There are a spread of Sr–O bond distances ranging from 2.61–3.16 Å. The Sr–Br bond length is 3.17 Å. In the second Sr2+ site, Sr2+ is bonded in a 10-coordinate geometry to nine O2- and one Br1- atom. There are a spread of Sr–O bond distances ranging from 2.61–3.12 Å. The Sr–Br bond length is 3.17 Å. In the third Sr2+ site, Sr2+ is bonded in a 9-coordinate geometry to nine O2- atoms. There are a spread of Sr–O bond distances ranging from 2.56–2.76 Å. There are two inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.75–1.87 Å. In the second Re7+ site, Re7+ is bonded in a distorted trigonal bipyramidal geometry to five O2- atoms. There are a spread of Re–O bond distances ranging from 1.77–1.86 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to three Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the sixth O2- site, O2- is bonded in a distorted single-bond geometry to one Sr2+ and one Re7+ atom. In the seventh O2- site, O2- is bonded to three Sr2+ and one Re7+ atom to form a mixture of distorted edge and corner-sharing OSr3Re tetrahedra. In the eighth O2- site, O2- is bonded in a 4-coordinate geometry to three Sr2+ and one Re7+ atom. Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ atoms.