Materials Data on BH8CN by Materials Project
BCNH8 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BCNH8 clusters. B3+ is bonded to one N3- and three H+0.50+ atoms to form BH3N tetrahedra that share a cornercorner with one CH3N tetrahedra. The B–N bond length is 1.60 Å. There is one shorter (1.22 Å) and two longer (1.23 Å) B–H bond length. C4- is bonded to one N3- and three H+0.50+ atoms to form CH3N tetrahedra that share a cornercorner with one BH3N tetrahedra. The C–N bond length is 1.48 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. N3- is bonded in a tetrahedral geometry to one B3+, one C4-, and two equivalent H+0.50+ atoms. Both N–H bond lengths are 1.03 Å. There are five inequivalent H+0.50+ sites. In the first H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one C4- atom. In the third H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one N3- atom. In the fourth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H+0.50+ site, H+0.50+ is bonded in a single-bond geometry to one B3+ atom.