Materials Data on CsY(BH4)4 by Materials Project

Abstract

CsY(BH4)4 crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Cs1+ is bonded in a 8-coordinate geometry to eight equivalent H+0.50+ atoms. There are four shorter (3.19 Å) and four longer (3.36 Å) Cs–H bond lengths. Y3+ is bonded in a 12-coordinate geometry to twelve H+0.50+ atoms. There are eight shorter (2.35 Å) and four longer (2.36 Å) Y–H bond lengths. B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. There are four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom.