Materials Data on LiZn2(BH4)5 by Materials Project

Abstract

LiZn2(BH4)5 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional and consists of two LiZn2(BH4)5 frameworks. Li1+ is bonded in a 7-coordinate geometry to seven H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.95–2.20 Å. There are two inequivalent Zn2+ sites. In the first Zn2+ site, Zn2+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.71–2.12 Å. In the second Zn2+ site, Zn2+ is bonded in a 6-coordinate geometry to six H+0.50+ atoms. There are a spread of Zn–H bond distances ranging from 1.84–2.07 Å. There are four inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is one shorter (1.23 Å) and three longer (1.24 Å) B–H bond length. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the third B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There is three shorter (1.21 Å) and one longer (1.27 Å) B–H bond length. In the fourth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. There are thirteen inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a bent 120 degrees geometry to one Li1+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twelfth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Li1+ and one B3- atom.