Materials Data on Sr5Re3IO15 by Materials Project

Abstract

Sr5Re3O15I 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 7-coordinate geometry to seven O2- and one I1- atom. There are a spread of Sr–O bond distances ranging from 2.56–2.80 Å. The Sr–I bond length is 3.34 Å. In the second Sr2+ site, Sr2+ is bonded in a 5-coordinate geometry to nine O2- and two equivalent I1- atoms. There are a spread of Sr–O bond distances ranging from 2.56–3.21 Å. There are one shorter (3.34 Å) and one longer (3.80 Å) Sr–I bond lengths. 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 2.58–2.79 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 1.75–1.88 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 1.76–1.87 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ and one Re7+ atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to two 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. I1- is bonded in a 3-coordinate geometry to four Sr2+ atoms.