Materials Data on KSr2Cl5 by Materials Project

Abstract

KSr2Cl5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. K1+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of K–Cl bond distances ranging from 3.11–3.53 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 8-coordinate geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.02–3.11 Å. In the second Sr2+ site, Sr2+ is bonded to seven Cl1- atoms to form distorted edge-sharing SrCl7 pentagonal bipyramids. There are a spread of Sr–Cl bond distances ranging from 2.88–3.08 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to two equivalent K1+ and two equivalent Sr2+ atoms to form distorted ClK2Sr2 tetrahedra that share corners with six ClK2Sr3 square pyramids, corners with six ClK2Sr2 tetrahedra, edges with three ClK2Sr3 square pyramids, and an edgeedge with one ClK2Sr2 tetrahedra. In the second Cl1- site, Cl1- is bonded in a 5-coordinate geometry to two equivalent K1+ and three Sr2+ atoms. In the third Cl1- site, Cl1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted ClK2Sr3 square pyramids that share corners with eight ClK2Sr3 square pyramids, corners with four ClK2Sr2 tetrahedra, an edgeedge with one ClK2Sr3 square pyramid, edges with four ClSr4 tetrahedra, and a faceface with one ClK2Sr3 square pyramid. In the fourth Cl1- site, Cl1- is bonded to two equivalent K1+ and three Sr2+ atoms to form distorted ClK2Sr3 square pyramids that share corners with four equivalent ClK2Sr3 square pyramids, corners with eight ClK2Sr2 tetrahedra, edges with three ClK2Sr3 square pyramids, edges with two ClK2Sr2 tetrahedra, and a faceface with one ClK2Sr3 square pyramid. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form distorted ClSr4 tetrahedra that share corners with six ClK2Sr3 square pyramids, corners with six ClK2Sr2 tetrahedra, edges with three ClK2Sr3 square pyramids, and an edgeedge with one ClSr4 tetrahedra.