Materials Data on BH5NCl by Materials Project

BNH5Cl is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Cmc2_1 space group. The structure is zero-dimensional and consists of four BNH5Cl clusters. B3+ is bonded in a tetrahedral geometry to one N3-, two equivalent H+0.20+, and one Cl1- atom. The B–N bond length is 1.59 Å. Both B–H bond lengths are 1.21 Å. The B–Cl bond length is 1.90 Å. N3- is bonded in a tetrahedral geometry to one B3+ and three H+0.20+ atoms. All N–H bond lengths are 1.03 Å. There are three inequivalent H+0.20+ sites. In the first H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the second H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one N3- atom. In the third H+0.20+ site, H+0.20+ is bonded in a single-bond geometry to one B3+ atom. Cl1- is bonded in a single-bond geometry to one B3+ atom.