Materials Data on B10H11C2 by Materials Project
Abstract
B8C2H9(BH)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and four B8C2H9 clusters. In each B8C2H9 cluster, there are seven inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.18 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry tomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1194548
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; B10H11C2; B-C-H
- OSTI Identifier:
- 1666807
- DOI:
- https://doi.org/10.17188/1666807
Citation Formats
The Materials Project. Materials Data on B10H11C2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1666807.
The Materials Project. Materials Data on B10H11C2 by Materials Project. United States. doi:https://doi.org/10.17188/1666807
The Materials Project. 2020.
"Materials Data on B10H11C2 by Materials Project". United States. doi:https://doi.org/10.17188/1666807. https://www.osti.gov/servlets/purl/1666807. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1666807,
title = {Materials Data on B10H11C2 by Materials Project},
author = {The Materials Project},
abstractNote = {B8C2H9(BH)2 crystallizes in the monoclinic C2/c space group. The structure is zero-dimensional and consists of sixteen boranediylradical molecules and four B8C2H9 clusters. In each B8C2H9 cluster, there are seven inequivalent B sites. In the first B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.19 Å. In the second B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. In the third B site, B is bonded in a 3-coordinate geometry to two C+3.50- and one H+0.64+ atom. There is one shorter (1.69 Å) and one longer (1.72 Å) B–C bond length. The B–H bond length is 1.18 Å. In the fourth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.71 Å. The B–H bond length is 1.19 Å. In the fifth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.74 Å. The B–H bond length is 1.19 Å. In the sixth B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.74 Å. The B–H bond length is 1.19 Å. In the seventh B site, B is bonded in a distorted bent 120 degrees geometry to one C+3.50- and one H+0.64+ atom. The B–C bond length is 1.70 Å. The B–H bond length is 1.19 Å. There are two inequivalent C+3.50- sites. In the first C+3.50- site, C+3.50- is bonded in a 6-coordinate geometry to five B and one C+3.50- atom. The C–C bond length is 1.54 Å. In the second C+3.50- site, C+3.50- is bonded in a 1-coordinate geometry to five B and one H+0.64+ atom. The C–H bond length is 1.09 Å. There are six inequivalent H+0.64+ sites. In the first H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one C+3.50- atom. In the second H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the third H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fourth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the fifth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom. In the sixth H+0.64+ site, H+0.64+ is bonded in a single-bond geometry to one B atom.},
doi = {10.17188/1666807},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Sat May 02 00:00:00 EDT 2020},
month = {Sat May 02 00:00:00 EDT 2020}
}