Materials Data on Mn(BH4)2 by Materials Project

Abstract

Mn(BH4)2 crystallizes in the monoclinic C2 space group. The structure is three-dimensional. there are five inequivalent Mn2+ sites. In the first Mn2+ site, Mn2+ is bonded to eight H+0.50+ atoms to form distorted MnH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mn–H bond distances ranging from 2.02–2.15 Å. In the second Mn2+ site, Mn2+ is bonded to eight H+0.50+ atoms to form distorted MnH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mn–H bond distances ranging from 2.02–2.14 Å. In the third Mn2+ site, Mn2+ is bonded to eight H+0.50+ atoms to form distorted MnH8 hexagonal bipyramids that share edges with four BH4 tetrahedra. There are a spread of Mn–H bond distances ranging from 2.02–2.15 Å. In the fourth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Mn–H bond distances ranging from 2.04–2.24 Å. In the fifth Mn2+ site, Mn2+ is bonded in a 8-coordinate geometry to eight H+0.50+ atoms. There are a spread of Mn–H bond distances ranging from 2.03–2.25 Å. There are ten 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 MnH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the second B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share an edgeedge with one MnH8 hexagonal bipyramid. There are a spread of B–H bond distances ranging from 1.22–1.24 Å. In the third B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent MnH8 hexagonal bipyramids. 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 edges with two MnH8 hexagonal bipyramids. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. In the fifth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two MnH8 hexagonal bipyramids. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. In the sixth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent MnH8 hexagonal bipyramids. There is two shorter (1.23 Å) and two longer (1.24 Å) B–H bond length. In the seventh B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two MnH8 hexagonal bipyramids. All B–H bond lengths are 1.23 Å. In the eighth B3- site, B3- is bonded to four H+0.50+ atoms to form BH4 tetrahedra that share edges with two equivalent MnH8 hexagonal bipyramids. All B–H bond lengths are 1.23 Å. In the ninth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. In the tenth B3- site, B3- is bonded in a tetrahedral geometry to four H+0.50+ atoms. All B–H bond lengths are 1.23 Å. There are thirty-five inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the third H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Mn2+ and one B3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Mn2+ and one B3- atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a distorted single-bond geometry to one Mn2+ and one B3- atom. The H–B bond length is 1.22 Å. In the sixth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the seventh H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the eighth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. The H–B bond length is 1.24 Å. In the ninth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the tenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the eleventh H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. The H–B bond length is 1.22 Å. In the twelfth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the thirteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fourteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fifteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the sixteenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the seventeenth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the eighteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the nineteenth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twentieth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twenty-first H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twenty-second H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twenty-third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twenty-fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twenty-fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twenty-sixth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twenty-seventh H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twenty-eighth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the twenty-ninth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the thirtieth H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the thirty-first H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the thirty-second H+0.50+ site, H+0.50+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the thirty-third H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the thirty-fourth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the thirty-fifth H+0.50+ site, H+0.50+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom.