Materials Data on B3H60C16(NO)12 by Materials Project
Abstract
(BH12(CO)4)3(CN3H6)4 crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of four guanidinium molecules and three BH12(CO)4 clusters. In each BH12(CO)4 cluster, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent CH3O tetrahedra. All B–O bond lengths are 1.49 Å. C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. O is bonded in a bent 120 degrees geometry to one B and one C atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-677715
- 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; B3H60C16(NO)12; B-C-H-N-O
- OSTI Identifier:
- 1283393
- DOI:
- https://doi.org/10.17188/1283393
Citation Formats
The Materials Project. Materials Data on B3H60C16(NO)12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1283393.
The Materials Project. Materials Data on B3H60C16(NO)12 by Materials Project. United States. doi:https://doi.org/10.17188/1283393
The Materials Project. 2020.
"Materials Data on B3H60C16(NO)12 by Materials Project". United States. doi:https://doi.org/10.17188/1283393. https://www.osti.gov/servlets/purl/1283393. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1283393,
title = {Materials Data on B3H60C16(NO)12 by Materials Project},
author = {The Materials Project},
abstractNote = {(BH12(CO)4)3(CN3H6)4 crystallizes in the cubic P-43m space group. The structure is zero-dimensional and consists of four guanidinium molecules and three BH12(CO)4 clusters. In each BH12(CO)4 cluster, B is bonded to four equivalent O atoms to form BO4 tetrahedra that share corners with four equivalent CH3O tetrahedra. All B–O bond lengths are 1.49 Å. C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. All C–H bond lengths are 1.10 Å. The C–O bond length is 1.43 Å. There are two inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one C atom. In the second H site, H is bonded in a single-bond geometry to one C atom. O is bonded in a bent 120 degrees geometry to one B and one C atom.},
doi = {10.17188/1283393},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}