Materials Data on BH5CN2 by Materials Project
BCN2H5 crystallizes in the orthorhombic Pna2_1 space group. The structure is zero-dimensional and consists of four BCN2H5 clusters. B3+ is bonded in a tetrahedral geometry to one C2-, one N3-, and two H1+ atoms. The B–C bond length is 1.57 Å. The B–N bond length is 1.59 Å. There is one shorter (1.21 Å) and one longer (1.22 Å) B–H bond length. C2- is bonded in a linear geometry to one B3+ and one N3- atom. The C–N bond length is 1.17 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded in a single-bond geometry to one C2- atom. In the second N3- site, N3- is bonded in a tetrahedral geometry to one B3+ and three H1+ atoms. All N–H bond lengths are 1.03 Å. There are five inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one N3- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom.