Materials Data on CoB10H19C11 by Materials Project
CoB6C9H13(BH)4(CH)2 crystallizes in the triclinic P-1 space group. The structure is zero-dimensional and consists of eight boranediylradical molecules, four methane molecules, and two CoB6C9H13 clusters. In each CoB6C9H13 cluster, Co1+ is bonded in a distorted pentagonal bipyramidal geometry to seven C4- atoms. There are a spread of Co–C bond distances ranging from 2.01–2.21 Å. There are six inequivalent B+2.40+ sites. In the first B+2.40+ site, B+2.40+ is bonded in a trigonal planar geometry to two C4- and one H1+ atom. There is one shorter (1.54 Å) and one longer (1.70 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.54 Å. The B–H bond length is 1.20 Å. In the third B+2.40+ site, B+2.40+ is bonded in a water-like geometry to one C4- and one H1+ atom. The B–C bond length is 1.72 Å. The B–H bond length is 1.19 Å. In the fourth B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. In the fifth B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.19 Å. In the sixth B+2.40+ site, B+2.40+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.67 Å. The B–H bond length is 1.19 Å. There are nine inequivalent C4- sites. In the first C4- site, C4- is bonded in a 5-coordinate geometry to one Co1+, three B+2.40+, and one H1+ atom. The C–H bond length is 1.09 Å. In the second C4- site, C4- is bonded in a 1-coordinate geometry to one Co1+, four B+2.40+, and one H1+ atom. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. There are a spread of C–C bond distances ranging from 1.42–1.45 Å. In the fourth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H1+ atom. The C–H bond length is 1.09 Å. In the fifth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+ and one H1+ atom. The C–H bond length is 1.08 Å. In the sixth C4- site, C4- is bonded in a distorted single-bond geometry to one Co1+, one C4-, and one H1+ atom. The C–C bond length is 1.45 Å. The C–H bond length is 1.09 Å. In the seventh C4- site, C4- is bonded in a 4-coordinate geometry to one Co1+ and three C4- atoms. The C–C bond length is 1.41 Å. In the eighth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H1+ atom. The C–H bond length is 1.09 Å. In the ninth C4- site, C4- is bonded in a distorted single-bond geometry to one C4- and one H1+ atom. The C–H bond length is 1.09 Å. There are thirteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one B+2.40+ atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom.