Materials Data on B3H7N by Materials Project

Abstract

B3NH7 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B3NH7 clusters. there are three inequivalent B1- sites. In the first B1- site, B1- is bonded to one N2- and three H+0.71+ atoms to form distorted BH3N tetrahedra that share a cornercorner with one BH4 tetrahedra and an edgeedge with one BH3N tetrahedra. The B–N bond length is 1.49 Å. There are a spread of B–H bond distances ranging from 1.20–1.38 Å. In the second B1- site, B1- is bonded to four H+0.71+ atoms to form corner-sharing BH4 tetrahedra. There are a spread of B–H bond distances ranging from 1.19–1.33 Å. In the third B1- site, B1- is bonded to one N2- and three H+0.71+ atoms to form distorted BH3N tetrahedra that share a cornercorner with one BH4 tetrahedra and an edgeedge with one BH3N tetrahedra. The B–N bond length is 1.48 Å. There are a spread of B–H bond distances ranging from 1.20–1.38 Å. N2- is bonded in a 2-coordinate geometry to two B1- atoms. There are seven inequivalent H+0.71+ sites. In the first H+0.71+ site, H+0.71+ is bonded in a water-like geometry to two B1- atoms. In the second H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom. In the third H+0.71+ site, H+0.71+ is bonded in a distorted L-shaped geometry to two B1- atoms. In the fourth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom. In the fifth H+0.71+ site, H+0.71+ is bonded in a water-like geometry to two B1- atoms. In the sixth H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom. In the seventh H+0.71+ site, H+0.71+ is bonded in a single-bond geometry to one B1- atom.