Materials Data on Sr9ThCl22 by Materials Project

Abstract

Sr9ThCl22 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are five inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to twelve Cl1- atoms to form SrCl12 cuboctahedra that share corners with four equivalent SrCl12 cuboctahedra, corners with sixteen equivalent ClSr3ThCl2 tetrahedra, and edges with eight equivalent ClSr3ThCl2 tetrahedra. There are a spread of Sr–Cl bond distances ranging from 3.27–3.52 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are four shorter (3.04 Å) and four longer (3.05 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. All Sr–Cl bond lengths are 3.06 Å. In the fifth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to nine Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.57 Å. There are two inequivalent Th4+ sites. In the first Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. In the second Th4+ site, Th4+ is bonded in a body-centered cubic geometry to twelve Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.00–3.52 Å. There are five inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms. All Cl–Cl bond lengths are 3.14 Å. In the second Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the third Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the fourth Cl1- site, Cl1- is bonded to three Sr2+, one Th4+, and two Cl1- atoms to form distorted ClSr3ThCl2 tetrahedra that share corners with two equivalent SrCl12 cuboctahedra, corners with twelve ClSr4 tetrahedra, an edgeedge with one SrCl12 cuboctahedra, edges with seven ClSr4 tetrahedra, and faces with five equivalent ClSr3ThCl2 tetrahedra. The Cl–Cl bond length is 3.14 Å. In the fifth Cl1- site, Cl1- is bonded in a 12-coordinate geometry to four Sr2+, two equivalent Th4+, and eight equivalent Cl1- atoms.