U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on B3H52C16(NO)12 by Materials Project
Abstract
(BH12(CO)4)3(CN3H2)2(CN3H6)2 crystallizes in the orthorhombic Cmm2 space group. The structure is zero-dimensional and consists of four guanidine molecules, four guanidinium molecules, and six BH12(CO)4 clusters. In two of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent C sites. In the first C site, 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 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. There are four 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. In the third H site, H is bonded in a single-bondmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-699412
- 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; B3H52C16(NO)12; B-C-H-N-O
- OSTI Identifier:
- 1285497
- DOI:
- https://doi.org/10.17188/1285497
Citation Formats
The Materials Project. Materials Data on B3H52C16(NO)12 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1285497.
The Materials Project. Materials Data on B3H52C16(NO)12 by Materials Project. United States. doi:https://doi.org/10.17188/1285497
The Materials Project. 2020.
"Materials Data on B3H52C16(NO)12 by Materials Project". United States. doi:https://doi.org/10.17188/1285497. https://www.osti.gov/servlets/purl/1285497. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1285497,
title = {Materials Data on B3H52C16(NO)12 by Materials Project},
author = {The Materials Project},
abstractNote = {(BH12(CO)4)3(CN3H2)2(CN3H6)2 crystallizes in the orthorhombic Cmm2 space group. The structure is zero-dimensional and consists of four guanidine molecules, four guanidinium molecules, and six BH12(CO)4 clusters. In two of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. All B–O bond lengths are 1.48 Å. There are two inequivalent C sites. In the first C site, 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 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.43 Å. There are four 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. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In four of the BH12(CO)4 clusters, B is bonded to four O atoms to form BO4 tetrahedra that share corners with four CH3O tetrahedra. There is two shorter (1.47 Å) and two longer (1.48 Å) B–O bond length. There are two inequivalent C sites. In the first C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.42 Å. In the second C site, C is bonded to three H and one O atom to form CH3O tetrahedra that share a cornercorner with one BO4 tetrahedra. There is one shorter (1.10 Å) and two longer (1.11 Å) C–H bond length. The C–O bond length is 1.41 Å. There are six 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. In the third H site, H is bonded in a single-bond geometry to one C atom. In the fourth H site, H is bonded in a single-bond geometry to one C atom. In the fifth H site, H is bonded in a single-bond geometry to one C atom. In the sixth H site, H is bonded in a single-bond geometry to one C atom. There are two inequivalent O sites. In the first O site, O is bonded in a bent 120 degrees geometry to one B and one C atom. In the second O site, O is bonded in a bent 120 degrees geometry to one B and one C atom.},
doi = {10.17188/1285497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}