Materials Data on B3H7C2S by Materials Project

Dataset · Sat Jan 12 04:00:00 EST 2019

DOI:https://doi.org/10.17188/1707369· OSTI ID:1707369

BHB2C2H6S crystallizes in the monoclinic Cc space group. The structure is zero-dimensional and consists of twelve boranediylradical molecules and four B2C2H6S clusters. In each B2C2H6S cluster, there are six inequivalent B1+ sites. In the first B1+ site, B1+ is bonded in a bent 120 degrees 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 second B1+ site, B1+ is bonded in a distorted trigonal planar geometry to two C4- and one H1+ atom. There is one shorter (1.72 Å) and one longer (1.73 Å) B–C bond length. The B–H bond length is 1.19 Å. In the third B1+ site, B1+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.73 Å. The B–H bond length is 1.19 Å. In the fourth B1+ site, B1+ is bonded in a distorted trigonal non-coplanar geometry to one C4- and two H1+ atoms. The B–C bond length is 1.63 Å. There is one shorter (1.19 Å) and one longer (1.42 Å) B–H bond length. In the fifth B1+ site, B1+ is bonded in a water-like geometry to one H1+ and one S2- atom. The B–H bond length is 1.28 Å. The B–S bond length is 1.91 Å. In the sixth B1+ site, B1+ is bonded in a bent 120 degrees geometry to one C4- and one H1+ atom. The B–C bond length is 1.62 Å. The B–H bond length is 1.20 Å. There are six inequivalent C4- sites. In the first C4- site, C4- is bonded in a 1-coordinate geometry to three B1+, one C4-, and one S2- atom. The C–C bond length is 1.60 Å. The C–S bond length is 1.79 Å. In the second C4- site, C4- is bonded in a 5-coordinate geometry to three B1+, one C4-, and one S2- atom. The C–S bond length is 1.81 Å. In the third C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the fourth C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.81 Å. In the fifth C4- site, C4- is bonded in a trigonal non-coplanar geometry to three H1+ and one S2- atom. All C–H bond lengths are 1.10 Å. The C–S bond length is 1.80 Å. In the sixth C4- site, C4- 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. There are eighteen 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 C4- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C4- 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 C4- atom. In the seventh H1+ site, H1+ is bonded in a single-bond geometry to one C4- atom. In the eighth H1+ site, H1+ is bonded in a single-bond geometry to one C4- 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 B1+ atom. In the fourteenth H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the fifteenth H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the sixteenth H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the seventeenth H1+ site, H1+ is bonded in a single-bond geometry to one B1+ atom. In the eighteenth H1+ site, H1+ is bonded in an L-shaped geometry to two B1+ atoms. There are three inequivalent S2- sites. In the first S2- site, S2- is bonded in a water-like geometry to two C4- atoms. In the second S2- site, S2- is bonded in a water-like geometry to two C4- atoms. In the third S2- site, S2- is bonded in a trigonal non-coplanar geometry to one B1+ and two C4- atoms.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1707369
• Report Number(s): mp-1194767
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
B-C-H-S
B3H7C2S
crystal structure