Materials Data on MnB2(H7N)2 by Materials Project

Abstract

MnB2(NH7)2 crystallizes in the orthorhombic Pbca space group. The structure is zero-dimensional and consists of eight MnB2(NH7)2 clusters. Mn2+ is bonded in a 7-coordinate geometry to two N3- and five H+0.71+ atoms. There are one shorter (2.19 Å) and one longer (2.21 Å) Mn–N bond lengths. There are a spread of Mn–H bond distances ranging from 1.92–2.32 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the second B3- site, B3- is bonded in a tetrahedral geometry to four H+0.71+ atoms. There is two shorter (1.22 Å) and two longer (1.25 Å) B–H bond length. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H+0.71+ atoms. There is one shorter (1.02 Å) and two longer (1.03 Å) N–H bond length. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one Mn2+ and three H+0.71+ atoms. All N–H bond lengths are 1.03 Å. There are fourteen inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.71+ site, H+0.71+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the fourth H+0.71+ site, H+0.71+ is bonded in an L-shaped geometry to one Mn2+ and one B3- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the sixth H+0.71+ site, H+0.71+ is bonded in a distorted single-bond geometry to one Mn2+ and one B3- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B3- atom. In the tenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B3- atom. In the eleventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one Mn2+ and one B3- atom. In the twelfth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the thirteenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one N3- atom. In the fourteenth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B3- atom.