Materials Data on NaZn2(BH4)5 by Materials Project

Abstract

NaZn2(BH4)5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional and consists of two NaZn2(BH4)5 frameworks. Na1+ is bonded to eight H+0.50+ atoms to form NaH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Na–H bond distances ranging from 2.34–2.41 Å. There are two inequivalent Zn2+ sites. In the first 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 1.83–2.04 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 1.80–2.01 Å. There are five inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one NaH8 hexagonal bipyramid. There is two shorter (1.21 Å) and two longer (1.26 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 an edgeedge with one NaH8 hexagonal bipyramid. 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 two shorter (1.23 Å) and two 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 an edgeedge with one NaH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the fifth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one NaH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are twenty 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 Na1+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Na1+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Na1+ 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 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 Na1+ and one B3- atom. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Zn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in an L-shaped 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 L-shaped geometry to one Zn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Na1+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Na1+ and one B3- atom. In the seventeenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Na1+ and one B3- atom. In the eighteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the nineteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Zn2+ and one B3- atom. In the twentieth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Na1+ and one B3- atom.