DOI: 10.17188/1664764
title: Materials Data on B3H20(CN)3 by Materials Project

description: B3H20(CN)3 is Silicon tetrafluoride-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four B3H20(CN)3 clusters. there are three inequivalent B1+ sites. In the first B1+ site, B1+ is bonded to one N3- and three H+0.90+ atoms to form BH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra and a cornercorner with one CH3N tetrahedra. The B–N bond length is 1.60 Å. All B–H bond lengths are 1.23 Å. In the second B1+ site, B1+ is bonded to two N3- and two H+0.90+ atoms to form BH2N2 tetrahedra that share corners with two BH3N tetrahedra and corners with two CH3N tetrahedra. There is one shorter (1.58 Å) and one longer (1.59 Å) B–N bond length. Both B–H bond lengths are 1.22 Å. In the third B1+ site, B1+ is bonded to two N3- and two H+0.90+ atoms to form BH2N2 tetrahedra that share a cornercorner with one BH2N2 tetrahedra and corners with two CH3N tetrahedra. There is one shorter (1.58 Å) and one longer (1.60 Å) B–N bond length. Both B–H bond lengths are 1.22 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded to one N3- and three H+0.90+ atoms to form CH3N tetrahedra that share corners with two BH3N tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the second C4- site, C4- is bonded to one N3- and three H+0.90+ atoms to form CH3N tetrahedra that share corners with two BH2N2 tetrahedra. The C–N bond length is 1.48 Å. All C–H bond lengths are 1.10 Å. In the third C4- site, C4- is bonded to one N3- and three H+0.90+ atoms to form CH3N tetrahedra that share a cornercorner with one BH2N2 tetrahedra. The C–N bond length is 1.49 Å. There is two shorter (1.09 Å) and one longer (1.10 Å) C–H bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded to two B1+, one C4-, and one H+0.90+ atom to form distorted corner-sharing NB2HC tetrahedra. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded to two B1+, one C4-, and one H+0.90+ atom to form corner-sharing NB2HC tetrahedra. The N–H bond length is 1.03 Å. In the third N3- site, N3- is bonded to one B1+, one C4-, and two H+0.90+ atoms to form corner-sharing NBH2C tetrahedra. There is one shorter (1.03 Å) and one longer (1.04 Å) N–H bond length. There are twenty inequivalent H+0.90+ sites. In the first H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B1+ atom. In the second H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B1+ atom. In the third H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B1+ atom. In the fourth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N3- atom. In the fifth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B1+ atom. In the sixth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B1+ atom. In the seventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N3- atom. In the eighth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B1+ atom. In the ninth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one B1+ atom. In the tenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N3- atom. In the eleventh H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one N3- atom. In the twelfth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the fourteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the fifteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the sixteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the seventeenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the eighteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the nineteenth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom. In the twentieth H+0.90+ site, H+0.90+ is bonded in a single-bond geometry to one C4- atom.