Materials Data on Sr2InBr5 by Materials Project
Sr2InBr5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Br1- atoms. There are a spread of Sr–Br bond distances ranging from 3.16–3.39 Å. In the second Sr2+ site, Sr2+ is bonded to seven Br1- atoms to form distorted edge-sharing SrBr7 pentagonal bipyramids. There are a spread of Sr–Br bond distances ranging from 3.07–3.25 Å. In1+ is bonded in a 1-coordinate geometry to six Br1- atoms. There are a spread of In–Br bond distances ranging from 3.18–3.58 Å. There are five inequivalent Br1- sites. In the first Br1- site, Br1- is bonded to two equivalent Sr2+ and two equivalent In1+ atoms to form distorted BrSr2In2 trigonal pyramids that share corners with four equivalent BrSr4 tetrahedra, corners with two equivalent BrSr2In2 trigonal pyramids, and an edgeedge with one BrSr2In2 trigonal pyramid. In the second Br1- site, Br1- is bonded in a 4-coordinate geometry to three Sr2+ and one In1+ atom. In the third Br1- site, Br1- is bonded in a 3-coordinate geometry to three Sr2+ and two equivalent In1+ atoms. In the fourth Br1- site, Br1- is bonded in a distorted trigonal non-coplanar geometry to three Sr2+ and one In1+ atom. In the fifth Br1- site, Br1- is bonded to four Sr2+ atoms to form distorted BrSr4 tetrahedra that share corners with two equivalent BrSr4 tetrahedra, corners with four equivalent BrSr2In2 trigonal pyramids, and an edgeedge with one BrSr4 tetrahedra.