Materials Data on Sr2Bi2O5 by Materials Project

Abstract

Sr2Bi2O5 crystallizes in the monoclinic P2_1/m space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six O2- atoms to form distorted SrO6 pentagonal pyramids that share edges with four equivalent SrO7 pentagonal bipyramids and edges with two equivalent SrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.54–2.59 Å. In the second Sr2+ site, Sr2+ is bonded to seven O2- atoms to form distorted SrO7 pentagonal bipyramids that share edges with two equivalent SrO7 pentagonal bipyramids and edges with four equivalent SrO6 pentagonal pyramids. There are a spread of Sr–O bond distances ranging from 2.58–2.82 Å. There are two inequivalent Bi3+ sites. In the first Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.09 Å) and one longer (2.16 Å) Bi–O bond lengths. In the second Bi3+ site, Bi3+ is bonded in a trigonal non-coplanar geometry to three O2- atoms. There are two shorter (2.08 Å) and one longer (2.16 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Bi3+ atoms. In the second O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra. In the third O2- site, O2- is bonded to three Sr2+ and one Bi3+ atom to form a mixture of distorted edge and corner-sharing OSr3Bi tetrahedra.