Materials Data on Sr18ThCl40 by Materials Project

Abstract

Sr18ThCl40 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are four inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eleven Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.04–3.71 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are a spread of Sr–Cl bond distances ranging from 3.00–3.05 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are seven shorter (3.05 Å) and one longer (3.06 Å) Sr–Cl bond lengths. In the fourth Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight Cl1- atoms. There are six shorter (3.05 Å) and two longer (3.06 Å) Sr–Cl bond lengths. Th4+ is bonded in a distorted body-centered cubic geometry to fourteen Cl1- atoms. There are a spread of Th–Cl bond distances ranging from 3.03–3.39 Å. There are fourteen inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the second Cl1- site, Cl1- is bonded to four equivalent 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 one Sr2+, three equivalent Th4+, and four equivalent Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing ClSrTh3Cl4 tetrahedra. The Cl–Sr bond length is 3.09 Å. All Cl–Th bond lengths are 3.06 Å. There are one shorter (2.84 Å) and three longer (2.97 Å) Cl–Cl bond lengths. In the fifth Cl1- site, Cl1- is bonded to four Sr2+ and one Cl1- atom to form ClSr4Cl tetrahedra that share corners with fourteen ClSr4 tetrahedra, edges with six ClSrTh3Cl4 tetrahedra, and faces with three equivalent ClSr3ThCl3 tetrahedra. There are one shorter (3.00 Å) and three longer (3.07 Å) Cl–Sr bond lengths. The Cl–Cl bond length is 3.42 Å. In the sixth Cl1- site, Cl1- is bonded to one Sr2+, three equivalent Th4+, and four equivalent Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing ClSrTh3Cl4 tetrahedra. The Cl–Sr bond length is 3.09 Å. All Cl–Th bond lengths are 3.06 Å. There are one shorter (2.84 Å) and three longer (2.97 Å) Cl–Cl bond lengths. In the seventh Cl1- site, Cl1- is bonded to one Sr2+, three equivalent Th4+, and four equivalent Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing ClSrTh3Cl4 tetrahedra. The Cl–Sr bond length is 3.09 Å. All Cl–Th bond lengths are 3.06 Å. There are one shorter (2.84 Å) and three longer (2.97 Å) Cl–Cl bond lengths. In the eighth Cl1- site, Cl1- is bonded to one Sr2+, three equivalent Th4+, and four equivalent Cl1- atoms to form a mixture of distorted face, edge, and corner-sharing ClSrTh3Cl4 tetrahedra. There are one shorter (2.84 Å) and three longer (2.97 Å) Cl–Cl bond lengths. In the ninth Cl1- site, Cl1- is bonded in a 10-coordinate geometry to three equivalent Sr2+, three equivalent Th4+, and eight Cl1- atoms. There are three shorter (3.13 Å) and one longer (3.42 Å) Cl–Cl bond lengths. In the tenth Cl1- site, Cl1- is bonded to four Sr2+ and one Cl1- atom to form ClSr4Cl tetrahedra that share corners with fourteen ClSr4 tetrahedra, edges with six ClSrTh3Cl4 tetrahedra, and faces with three equivalent ClSr3ThCl3 tetrahedra. In the eleventh Cl1- site, Cl1- is bonded to three equivalent Sr2+, one Th4+, and three equivalent Cl1- atoms to form a mixture of face, edge, and corner-sharing ClSr3ThCl3 tetrahedra. In the twelfth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra. In the thirteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form ClSr4 tetrahedra that share corners with sixteen ClSr4 tetrahedra and edges with six ClSr4Cl tetrahedra. In the fourteenth Cl1- site, Cl1- is bonded to four Sr2+ atoms to form a mixture of edge and corner-sharing ClSr4 tetrahedra.