Materials Data on B10H11C2 by Materials Project

Abstract

B8C2H9(BH)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and four B8C2H9 clusters. In each B8C2H9 cluster, there are seven inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.18 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.74 Å. The B–H bond length is 1.19 Å. In the sixth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.74 Å. The B–H bond length is 1.19 Å. In the seventh B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five B and one C+3.50- atom. The C–C bond length is 1.54 Å. In the second C+3.50- site, C+3.50- is bonded in a 1-coordinate geometry to five B and one H+0.64+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the third H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fifth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the sixth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom.