Materials Data on BAsH13C3N by Materials Project
BC3AsNH13 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of four BC3AsNH13 clusters. B3+ is bonded in a distorted trigonal non-coplanar geometry to one As3-, one N3-, and two equivalent H1+ atoms. The B–As bond length is 2.09 Å. The B–N bond length is 1.62 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent C+3.33- sites. In the first C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.49 Å. All C–H bond lengths are 1.10 Å. In the second C+3.33- site, C+3.33- is bonded to one N3- and three H1+ atoms to form corner-sharing CH3N tetrahedra. The C–N bond length is 1.50 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. As3- is bonded in a trigonal non-coplanar geometry to one B3+ and two equivalent H1+ atoms. Both As–H bond lengths are 1.54 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three C+3.33- atoms. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B3+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one As3- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.33- atom.