Materials Data on MnB4H24(C2N)2 by Materials Project

MnB4H24(C2N)2 crystallizes in the tetragonal I-42d space group. The structure is zero-dimensional and consists of eight MnB4H24(C2N)2 clusters. Mn2+ is bonded in a 8-coordinate geometry to eight H+0.83+ atoms. There are a spread of Mn–H bond distances ranging from 2.00–2.10 Å. There are two inequivalent B sites. In the first B site, B is bonded to one N3- and three H+0.83+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The B–N bond length is 1.58 Å. There are a spread of B–H bond distances ranging from 1.21–1.25 Å. In the second B site, B is bonded to one N3- and three H+0.83+ atoms to form BH3N tetrahedra that share a cornercorner with one BH3N tetrahedra and corners with two equivalent CH3N tetrahedra. The B–N bond length is 1.58 Å. There are a spread of B–H bond distances ranging from 1.21–1.26 Å. There are two inequivalent C4- sites. In the first C4- site, C4- is bonded to one N3- and three H+0.83+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two equivalent BH3N tetrahedra. The C–N bond length is 1.49 Å. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C4- site, C4- is bonded to one N3- and three H+0.83+ atoms to form CH3N tetrahedra that share a cornercorner with one CH3N tetrahedra and corners with two equivalent BH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a tetrahedral geometry to two equivalent B and two equivalent C4- atoms. In the second N3- site, N3- is bonded in a tetrahedral geometry to two equivalent B and two equivalent C4- atoms. There are twelve inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one Mn2+ and one B atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a distorted L-shaped geometry to one Mn2+ and one B atom. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the seventh H+0.83+ site, H+0.83+ is bonded in an L-shaped geometry to one Mn2+ and one B atom. In the eighth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the ninth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the tenth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B atom. In the eleventh H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom.