Materials Data on CsSr(BH4)3 by Materials Project

Abstract

CsSr(BH4)3 crystallizes in the orthorhombic P2_12_12 space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to two equivalent H+0.50+ atoms. Both Cs–H bond lengths are 3.05 Å. Sr2+ is bonded to twelve H+0.50+ atoms to form SrH12 cuboctahedra that share edges with six BH4 tetrahedra. There are a spread of Sr–H bond distances ranging from 2.45–2.69 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent SrH12 cuboctahedra. There is one shorter (1.22 Å) and three longer (1.23 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent SrH12 cuboctahedra. All B–H bond lengths are 1.23 Å. There are six inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Sr2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Cs1+, one Sr2+, and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Sr2+ and one B3- atom.