Materials Data on Li3MgZn5(BH4)15 by Materials Project

Abstract

Li3MgZn5(BH4)15 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional and consists of two Li3MgZn5(BH4)15 frameworks. there are two inequivalent Li sites. In the first Li site, Li is bonded to seven H atoms to form distorted LiH7 pentagonal bipyramids that share a cornercorner with one BH4 tetrahedra and edges with three BH4 tetrahedra. There are a spread of Li–H bond distances ranging from 2.08–2.27 Å. In the second Li site, Li is bonded in a 6-coordinate geometry to six H atoms. There is four shorter (1.95 Å) and two longer (2.01 Å) Li–H bond length. Mg is bonded in a 8-coordinate geometry to eight H atoms. There are a spread of Mg–H bond distances ranging from 2.06–2.13 Å. There are three inequivalent Zn sites. In the first Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.84–1.98 Å. In the second Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There is two shorter (1.84 Å) and four longer (1.91 Å) Zn–H bond length. In the third Zn site, Zn is bonded in a 6-coordinate geometry to six H atoms. There are a spread of Zn–H bond distances ranging from 1.86–1.90 Å. There are seven inequivalent B sites. In the first B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the second B site, B is bonded in a tetrahedral geometry to four H atoms. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the third B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one LiH7 pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fourth B site, B is bonded to four H atoms to form BH4 tetrahedra that share a cornercorner with one LiH7 pentagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.26 Å) B–H bond length. In the fifth B site, B is bonded in a tetrahedral geometry to four H atoms. All B–H bond lengths are 1.23 Å. In the sixth B site, B is bonded in a tetrahedral geometry to four H atoms. There is two shorter (1.22 Å) and two longer (1.25 Å) B–H bond length. In the seventh B site, B is bonded to four H atoms to form BH4 tetrahedra that share an edgeedge with one LiH7 pentagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are twenty-one inequivalent H sites. In the first H site, H is bonded in a distorted single-bond geometry to one Li and one B atom. In the second H site, H is bonded in a distorted L-shaped geometry to one Li and one B atom. In the third H site, H is bonded in a water-like geometry to one Li and one B atom. In the fourth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the fifth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the sixth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the seventh H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eighth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the ninth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the tenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the eleventh H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the twelfth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the thirteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the fourteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the fifteenth H site, H is bonded in an L-shaped geometry to one Li and one B atom. In the sixteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the seventeenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the eighteenth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the nineteenth H site, H is bonded in an L-shaped geometry to one Zn and one B atom. In the twentieth H site, H is bonded in an L-shaped geometry to one Mg and one B atom. In the twenty-first H site, H is bonded in a single-bond geometry to one B atom.