Materials Data on LiZn(BH4)3 by Materials Project

Abstract

ZnLi(BH4)3 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded in a 5-coordinate geometry to five H+0.50+ atoms. There are a spread of Li–H bond distances ranging from 1.94–2.09 Å. In the second Li1+ site, Li1+ is bonded to five H+0.50+ atoms to form distorted LiH5 trigonal bipyramids that share corners with three BH4 tetrahedra and an edgeedge with one BH4 tetrahedra. There are a spread of Li–H bond distances ranging from 1.90–2.17 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 1.81–2.07 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 1.79–2.19 Å. There are six inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one LiH5 trigonal bipyramid. There are a spread of B–H bond distances ranging from 1.20–1.26 Å. In the second 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 1.22–1.26 Å. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one LiH5 trigonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the fourth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share a cornercorner with one LiH5 trigonal bipyramid. There is three shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. In the fifth 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 1.19–1.26 Å. In the sixth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one LiH5 trigonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are twenty-four inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a 3-coordinate geometry to two Li1+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one Zn2+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted 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 a distorted single-bond geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a bent 120 degrees geometry to one Li1+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Li1+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a distorted bent 150 degrees geometry to one Li1+ and one B3- atom. In the seventeenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Li1+ and one B3- atom. In the eighteenth H+0.50+ site, H+0.50+ is bonded in a bent 120 degrees geometry to one Zn2+ and one B3- atom. In the nineteenth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the twentieth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the twenty-first H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom. In the twenty-second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the twenty-third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3- atom. In the twenty-fourth H+0.50+ site, H+0.50+ is bonded in a water-like geometry to one Zn2+ and one B3- atom.