Materials Data on MnB2H17N3 by Materials Project

Abstract

MnB2N3H17 is beta Np structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four MnB2N3H17 clusters. Mn2+ is bonded to three N3- and three H+0.76+ atoms to form MnH3N3 pentagonal pyramids that share a cornercorner with one BH4 tetrahedra and an edgeedge with one BH4 tetrahedra. All Mn–N bond lengths are 2.25 Å. There are a spread of Mn–H bond distances ranging from 1.96–2.06 Å. There are two inequivalent B3- sites. In the first B3- site, B3- is bonded to four H+0.76+ atoms to form BH4 tetrahedra that share an edgeedge with one MnH3N3 pentagonal pyramid. There is two shorter (1.22 Å) and two longer (1.25 Å) B–H bond length. In the second B3- site, B3- is bonded to four H+0.76+ atoms to form BH4 tetrahedra that share a cornercorner with one MnH3N3 pentagonal pyramid. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. 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+0.76+ atoms. There is two shorter (1.02 Å) and one 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+0.76+ atoms. All N–H bond lengths are 1.02 Å. There are eleven inequivalent H+0.76+ sites. In the first H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.76+ site, H+0.76+ is bonded in a water-like geometry to one Mn2+ and one B3- atom. In the fifth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one B3- atom. In the seventh H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.76+ site, H+0.76+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the ninth H+0.76+ site, H+0.76+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B3- atom. In the tenth H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.76+ site, H+0.76+ is bonded in a single-bond geometry to one B3- atom.