Materials Data on Sr5(ReO6)2 by Materials Project

Abstract

Sr5Re2O12 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.85 Å. In the second Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.53–2.73 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 2.53–2.78 Å. In the fourth Sr2+ site, Sr2+ is bonded to six equivalent O2- atoms to form distorted SrO6 pentagonal pyramids that share edges with three equivalent ReO6 octahedra. All Sr–O bond lengths are 2.46 Å. There are three inequivalent Re7+ sites. In the first Re7+ site, Re7+ is bonded in an octahedral geometry to six equivalent O2- atoms. All Re–O bond lengths are 1.91 Å. In the second Re7+ site, Re7+ is bonded in an octahedral geometry to six O2- atoms. There is three shorter (1.87 Å) and three longer (1.95 Å) Re–O bond length. In the third Re7+ site, Re7+ is bonded to six O2- atoms to form ReO6 octahedra that share an edgeedge with one SrO6 pentagonal pyramid. There are a spread of Re–O bond distances ranging from 1.85–1.98 Å. There are six inequivalent O2- sites. In the first 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 second O2- site, O2- is bonded in a 1-coordinate geometry to three Sr2+ and one Re7+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to four Sr2+ and one Re7+ atom. In the fourth O2- site, O2- is bonded in a 5-coordinate geometry to four 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 4-coordinate geometry to three Sr2+ and one Re7+ atom.