Materials Data on B10H12C3O2 by Materials Project
(BH)4B6C3H8O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and two B6C3H8O2 clusters. In each B6C3H8O2 cluster, there are six inequivalent B+0.60+ sites. In the first B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.83+ 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 second B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. In the third B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fourth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fifth B+0.60+ site, B+0.60+ is bonded in a distorted trigonal planar geometry to two C4- and one H+0.83+ 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 sixth B+0.60+ site, B+0.60+ is bonded in a bent 120 degrees geometry to one C4- and one H+0.83+ atom. The B–C bond length is 1.69 Å. The B–H bond length is 1.19 Å. There are three inequivalent C4- sites. In the first C4- site, C4- is bonded in a distorted bent 120 degrees geometry to one C4- and two O2- atoms. The C–C bond length is 1.52 Å. There is one shorter (1.24 Å) and one longer (1.31 Å) C–O bond length. In the second C4- site, C4- is bonded in a 1-coordinate geometry to four B+0.60+, one C4-, and one H+0.83+ atom. The C–C bond length is 1.63 Å. The C–H bond length is 1.09 Å. In the third C4- site, C4- is bonded in a 6-coordinate geometry to four B+0.60+ and two C4- atoms. There are six inequivalent H+0.83+ sites. In the first H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one C4- atom. In the second H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. In the third H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fourth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. In the fifth H+0.83+ site, H+0.83+ is bonded in a distorted linear geometry to two O2- atoms. There is one shorter (1.02 Å) and one longer (1.64 Å) H–O bond length. In the sixth H+0.83+ site, H+0.83+ is bonded in a single-bond geometry to one B+0.60+ atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a water-like geometry to one C4- and one H+0.83+ atom. In the second O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one C4- and one H+0.83+ atom.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1709889
- Report Number(s):
- mp-1199710
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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