Materials Data on CsSr2I5 by Materials Project

Abstract

CsSr2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Cs–I bond distances ranging from 3.76–4.14 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.41–3.68 Å. In the second Sr2+ site, Sr2+ is bonded to seven I1- atoms to form distorted edge-sharing SrI7 pentagonal bipyramids. There are a spread of Sr–I bond distances ranging from 3.33–3.56 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Cs1+ and two equivalent Sr2+ atoms to form distorted ICs2Sr2 trigonal pyramids that share corners with four equivalent ICs2Sr3 square pyramids, corners with two equivalent ICs2Sr3 trigonal bipyramids, corners with six ICs2Sr2 trigonal pyramids, an edgeedge with one ICs2Sr3 square pyramid, edges with two equivalent ICs2Sr3 trigonal bipyramids, and an edgeedge with one ICs2Sr2 trigonal pyramid. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Cs1+ and three Sr2+ atoms. In the third I1- site, I1- is bonded to two equivalent Cs1+ and three Sr2+ atoms to form distorted ICs2Sr3 trigonal bipyramids that share corners with four equivalent ICs2Sr3 square pyramids, corners with four equivalent ICs2Sr3 trigonal bipyramids, corners with four ICs2Sr2 trigonal pyramids, an edgeedge with one ICs2Sr3 square pyramid, edges with four ISr4 trigonal pyramids, and a faceface with one ICs2Sr3 square pyramid. In the fourth I1- site, I1- is bonded to two equivalent Cs1+ and three Sr2+ atoms to form distorted ICs2Sr3 square pyramids that share corners with four equivalent ICs2Sr3 trigonal bipyramids, corners with eight ICs2Sr2 trigonal pyramids, edges with two equivalent ICs2Sr3 square pyramids, an edgeedge with one ICs2Sr3 trigonal bipyramid, edges with two ICs2Sr2 trigonal pyramids, and a faceface with one ICs2Sr3 trigonal bipyramid. In the fifth I1- site, I1- is bonded to four Sr2+ atoms to form distorted ISr4 trigonal pyramids that share corners with four equivalent ICs2Sr3 square pyramids, corners with two equivalent ICs2Sr3 trigonal bipyramids, corners with six ICs2Sr2 trigonal pyramids, an edgeedge with one ICs2Sr3 square pyramid, edges with two equivalent ICs2Sr3 trigonal bipyramids, and an edgeedge with one ISr4 trigonal pyramid.