Materials Data on BaSr2I6 by Materials Project

Abstract

BaSr2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.49–4.00 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.33–3.58 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 pentagonal pyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.76 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form distorted corner-sharing IBaSr3 trigonal pyramids. In the third I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBaSr3 trigonal pyramids. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sr2+ atoms.