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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on MnB2(H7N)2 by Materials Project

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.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on MnB2H17N3 by Materials Project

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.

36 MATERIALS SCIENCE↗