Materials Data on B2H8N by Materials Project
B3H8B(NH4)2 is High Pressure (4-7GPa) Tellurium structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of four B(NH4)2 clusters and four B3H8 clusters. In each B(NH4)2 cluster, B3- is bonded in a tetrahedral geometry to two N2- and two H1+ atoms. There is one shorter (1.59 Å) and one longer (1.60 Å) B–N bond length. Both B–H bond lengths are 1.21 Å. There are two inequivalent N2- sites. In the first N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. In the second N2- site, N2- is bonded to one B3- and three H1+ atoms to form corner-sharing NBH3 tetrahedra. All N–H bond lengths are 1.03 Å. There are eight inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- 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 N2- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one N2- atom. In each B3H8 cluster, there are three inequivalent B3- sites. In the first B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.27 Å. In the second B3- site, B3- is bonded in a 4-coordinate geometry to four H1+ atoms. There are a spread of B–H bond distances ranging from 1.21–1.48 Å. In the third B3- site, B3- is bonded in a distorted trigonal non-coplanar geometry to three H1+ atoms. There is two shorter (1.22 Å) and one longer (1.26 Å) B–H bond length. There are seven inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the second H1+ site, H1+ is bonded in an L-shaped geometry to two B3- atoms. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B3- 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. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B3- atom.