Materials Data on RbY(BH4)4 by Materials Project

Abstract

RbY(BH4)4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Rb1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Rb–H bond distances ranging from 2.96–3.22 Å. Y3+ is bonded to twelve H+0.50+ atoms to form distorted YH12 cuboctahedra that share faces with four BH4 tetrahedra. There are a spread of Y–H bond distances ranging from 2.30–2.35 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 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 a faceface with one YH12 cuboctahedra. There is one shorter (1.21 Å) and three longer (1.24 Å) B–H bond length. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. In the fourth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a faceface with one YH12 cuboctahedra. There is one shorter (1.20 Å) and three longer (1.24 Å) B–H bond length. There are sixteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted 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 one Y3+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to two equivalent Rb1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Y3+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Rb1+, one Y3+, and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Rb1+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Y3+ and one B3- atom.