Materials Data on B6H10C2SBr by Materials Project

Abstract

B5C2H10SBBr crystallizes in the orthorhombic P2_12_12_1 space group. The structure is zero-dimensional and consists of eight bromoborane molecules and four B5C2H10S clusters. In each B5C2H10S cluster, there are ten inequivalent B sites. In the first B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a single-bond geometry to two B and one H1+ atom. Both B–B bond lengths are 1.77 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the fourth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.78 Å. The B–H bond length is 1.20 Å. In the fifth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–B bond length is 1.77 Å. The B–H bond length is 1.20 Å. In the sixth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. There is one shorter (1.76 Å) and two longer (1.77 Å) B–B bond length. The B–S bond length is 1.92 Å. In the seventh B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.20 Å. In the eighth B site, B is bonded in a single-bond geometry to one B and one H1+ atom. The B–H bond length is 1.19 Å. In the ninth B site, B is bonded in a distorted single-bond geometry to five B and one S2- atom. The B–B bond length is 1.77 Å. The B–S bond length is 1.92 Å. In the tenth B site, B is bonded in a single-bond geometry to two B and one H1+ atom. The B–H bond length is 1.20 Å. There are four inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the second C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the third C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.80 Å. In the fourth C+3.50- site, C+3.50- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. The C–S bond length is 1.81 Å. There are nineteen inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the ninth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the tenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eleventh H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the twelfth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the thirteenth H1+ site, H1+ is bonded in a single-bond geometry to one B atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the eighteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. In the nineteenth H1+ site, H1+ is bonded in a single-bond geometry to one C+3.50- atom. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to one B and two C+3.50- atoms. In the second S2- site, S2- is bonded in a distorted trigonal non-coplanar geometry to one B and two C+3.50- atoms.