Materials Data on BP(H3N)3 by Materials Project

Abstract

BP(NH3)3 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four BP(NH3)3 clusters. B3- is bonded in a distorted tetrahedral geometry to one P5+ and three H+0.78+ atoms. The B–P bond length is 1.89 Å. All B–H bond lengths are 1.22 Å. P5+ is bonded in a distorted tetrahedral geometry to one B3- and three N3- atoms. There is one shorter (1.67 Å) and two longer (1.68 Å) P–N bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a trigonal non-coplanar geometry to one P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. In the second N3- site, N3- is bonded in a distorted trigonal non-coplanar geometry to one P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. In the third N3- site, N3- is bonded in a distorted trigonal planar geometry to one P5+ and two H+0.78+ atoms. Both N–H bond lengths are 1.02 Å. There are nine inequivalent H+0.78+ sites. In the first H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the second H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the third H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one B3- atom. In the fourth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the sixth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the seventh H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom. In the ninth H+0.78+ site, H+0.78+ is bonded in a single-bond geometry to one N3- atom.