Materials Data on BH4N by Materials Project
BNH4 is Silicon tetrafluoride-derived structured and crystallizes in the orthorhombic Pbcm space group. The structure is zero-dimensional and consists of four BNH4 clusters. there are two inequivalent B3+ sites. In the first B3+ site, B3+ is bonded to two equivalent N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. In the second B3+ site, B3+ is bonded to two N3- and two H atoms to form corner-sharing BH2N2 tetrahedra. Both B–N bond lengths are 1.58 Å. Both B–H bond lengths are 1.22 Å. There are two inequivalent N3- sites. In the first N3- site, N3- is bonded to two equivalent B3+ and two H atoms to form corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. In the second N3- site, N3- is bonded to two B3+ and two H atoms to form distorted corner-sharing NB2H2 tetrahedra. Both N–H bond lengths are 1.03 Å. There are eight inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one B3+ atom. In the second H site, H is bonded in a single-bond geometry to one B3+ atom. In the third H site, H is bonded in a single-bond geometry to one N3- atom. In the fourth H site, H is bonded in a single-bond geometry to one B3+ atom. In the fifth H site, H is bonded in a single-bond geometry to one N3- atom. In the sixth H site, H is bonded in a single-bond geometry to one N3- atom. In the seventh H site, H is bonded in a single-bond geometry to one B3+ atom. In the eighth H site, H is bonded in a single-bond geometry to one N3- atom.