Materials Data on CsB10H13C by Materials Project

Abstract

CsB10CH13 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Cs1+ is bonded in a 12-coordinate geometry to twelve H+0.69+ atoms. There are a spread of Cs–H bond distances ranging from 3.01–3.41 Å. There are ten inequivalent B+0.60- sites. In the first B+0.60- site, B+0.60- is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.69+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.20 Å. In the second B+0.60- site, B+0.60- is bonded in a water-like geometry to two H+0.69+ atoms. There is one shorter (1.20 Å) and one longer (1.28 Å) B–H bond length. In the third B+0.60- site, B+0.60- is bonded in a single-bond geometry to one H+0.69+ atom. The B–H bond length is 1.20 Å. In the fourth B+0.60- site, B+0.60- is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.69+ atom. The B–C bond length is 1.68 Å. The B–H bond length is 1.20 Å. In the fifth B+0.60- site, B+0.60- is bonded in a 3-coordinate geometry to one C4- and two H+0.69+ atoms. The B–C bond length is 1.65 Å. There is one shorter (1.20 Å) and one longer (1.37 Å) B–H bond length. In the sixth B+0.60- site, B+0.60- is bonded in a water-like geometry to two H+0.69+ atoms. There is one shorter (1.20 Å) and one longer (1.29 Å) B–H bond length. In the seventh B+0.60- site, B+0.60- is bonded in a single-bond geometry to one H+0.69+ atom. The B–H bond length is 1.20 Å. In the eighth B+0.60- site, B+0.60- is bonded in a distorted trigonal non-coplanar geometry to one C4- and two H+0.69+ atoms. The B–C bond length is 1.65 Å. There is one shorter (1.20 Å) and one longer (1.38 Å) B–H bond length. In the ninth B+0.60- site, B+0.60- is bonded in a single-bond geometry to one H+0.69+ atom. The B–H bond length is 1.20 Å. In the tenth B+0.60- site, B+0.60- is bonded in a single-bond geometry to one H+0.69+ atom. The B–H bond length is 1.20 Å. C4- is bonded in a 1-coordinate geometry to four B+0.60- and one H+0.69+ atom. The C–H bond length is 1.09 Å. There are thirteen inequivalent H+0.69+ sites. In the first H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+0.60- atom. In the third H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one Cs1+ and one B+0.60- atom. In the fourth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to two equivalent Cs1+ and one B+0.60- atom. In the fifth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one Cs1+ and one B+0.60- atom. In the sixth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one Cs1+ and one B+0.60- atom. In the seventh H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one Cs1+ and one B+0.60- atom. In the eighth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one Cs1+ and one B+0.60- atom. In the ninth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one Cs1+ and one B+0.60- atom. In the tenth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the eleventh H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one Cs1+ and one B+0.60- atom. In the twelfth H+0.69+ site, H+0.69+ is bonded in an L-shaped geometry to two B+0.60- atoms. In the thirteenth H+0.69+ site, H+0.69+ is bonded in a single-bond geometry to one Cs1+ and one B+0.60- atom.