Materials Data on RbSr2I5 by Materials Project

Abstract

RbSr2I5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Rb–I bond distances ranging from 3.65–4.08 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 3.43–3.62 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 3.28–3.54 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Rb1+ and two equivalent Sr2+ atoms to form distorted IRb2Sr2 trigonal pyramids that share corners with four equivalent IRb2Sr3 square pyramids, corners with four equivalent ISr4 tetrahedra, corners with two equivalent IRb2Sr3 trigonal bipyramids, corners with two equivalent IRb2Sr2 trigonal pyramids, an edgeedge with one IRb2Sr3 square pyramid, edges with two equivalent IRb2Sr3 trigonal bipyramids, and an edgeedge with one IRb2Sr2 trigonal pyramid. In the second I1- site, I1- is bonded in a 5-coordinate geometry to two equivalent Rb1+ and three Sr2+ atoms. In the third I1- site, I1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted IRb2Sr3 trigonal bipyramids that share corners with four equivalent IRb2Sr3 square pyramids, corners with two equivalent ISr4 tetrahedra, corners with four equivalent IRb2Sr3 trigonal bipyramids, corners with two equivalent IRb2Sr2 trigonal pyramids, an edgeedge with one IRb2Sr3 square pyramid, edges with two equivalent ISr4 tetrahedra, edges with two equivalent IRb2Sr2 trigonal pyramids, and a faceface with one IRb2Sr3 square pyramid. In the fourth I1- site, I1- is bonded to two equivalent Rb1+ and three Sr2+ atoms to form distorted IRb2Sr3 square pyramids that share corners with four equivalent ISr4 tetrahedra, corners with four equivalent IRb2Sr3 trigonal bipyramids, corners with four equivalent IRb2Sr2 trigonal pyramids, edges with two equivalent IRb2Sr3 square pyramids, an edgeedge with one ISr4 tetrahedra, an edgeedge with one IRb2Sr3 trigonal bipyramid, an edgeedge with one IRb2Sr2 trigonal pyramid, and a faceface with one IRb2Sr3 trigonal bipyramid. In the fifth I1- site, I1- is bonded to four Sr2+ atoms to form distorted ISr4 tetrahedra that share corners with four equivalent IRb2Sr3 square pyramids, corners with two equivalent ISr4 tetrahedra, corners with two equivalent IRb2Sr3 trigonal bipyramids, corners with four equivalent IRb2Sr2 trigonal pyramids, an edgeedge with one IRb2Sr3 square pyramid, an edgeedge with one ISr4 tetrahedra, and edges with two equivalent IRb2Sr3 trigonal bipyramids.