U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CoH40C10Br2(N2O)10 by Materials Project
Abstract
CoC6H24(N2O)6(CO(NH2)2)4(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, eight urea molecules, and two CoC6H24(N2O)6 clusters. In each CoC6H24(N2O)6 cluster, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two N and one O atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the second C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the third C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two Hmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214998
- 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; CoH40C10Br2(N2O)10; Br-C-Co-H-N-O
- OSTI Identifier:
- 1689805
- DOI:
- https://doi.org/10.17188/1689805
Citation Formats
The Materials Project. Materials Data on CoH40C10Br2(N2O)10 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1689805.
The Materials Project. Materials Data on CoH40C10Br2(N2O)10 by Materials Project. United States. doi:https://doi.org/10.17188/1689805
The Materials Project. 2019.
"Materials Data on CoH40C10Br2(N2O)10 by Materials Project". United States. doi:https://doi.org/10.17188/1689805. https://www.osti.gov/servlets/purl/1689805. Pub date:Thu Apr 18 00:00:00 EDT 2019
@article{osti_1689805,
title = {Materials Data on CoH40C10Br2(N2O)10 by Materials Project},
author = {The Materials Project},
abstractNote = {CoC6H24(N2O)6(CO(NH2)2)4(Br)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four hydrobromic acid molecules, eight urea molecules, and two CoC6H24(N2O)6 clusters. In each CoC6H24(N2O)6 cluster, Co is bonded in an octahedral geometry to six O atoms. There are a spread of Co–O bond distances ranging from 2.09–2.13 Å. There are three inequivalent C sites. In the first C site, C is bonded in a trigonal planar geometry to two N and one O atom. Both C–N bond lengths are 1.35 Å. The C–O bond length is 1.28 Å. In the second C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.34 Å) and one longer (1.35 Å) C–N bond length. The C–O bond length is 1.28 Å. In the third C site, C is bonded in a trigonal planar geometry to two N and one O atom. There is one shorter (1.35 Å) and one longer (1.36 Å) C–N bond length. The C–O bond length is 1.27 Å. There are six inequivalent N sites. In the first N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. In the second N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the third N site, N is bonded in a distorted trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the fourth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. Both N–H bond lengths are 1.02 Å. In the fifth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.01 Å) and one longer (1.02 Å) N–H bond length. In the sixth N site, N is bonded in a trigonal planar geometry to one C and two H atoms. There is one shorter (1.02 Å) and one longer (1.03 Å) N–H bond length. There are twelve inequivalent H sites. In the first H site, H is bonded in a single-bond geometry to one N atom. In the second H site, H is bonded in a single-bond geometry to one N atom. In the third H site, H is bonded in a single-bond geometry to one N atom. In the fourth H site, H is bonded in a single-bond geometry to one N atom. In the fifth H site, H is bonded in a single-bond geometry to one N atom. In the sixth H site, H is bonded in a single-bond geometry to one N atom. In the seventh H site, H is bonded in a single-bond geometry to one N atom. In the eighth H site, H is bonded in a single-bond geometry to one N atom. In the ninth H site, H is bonded in a single-bond geometry to one N atom. In the tenth H site, H is bonded in a single-bond geometry to one N atom. In the eleventh H site, H is bonded in a single-bond geometry to one N atom. In the twelfth H site, H is bonded in a single-bond geometry to one N atom. There are three inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Co and one C atom. In the second O site, O is bonded in a distorted bent 120 degrees geometry to one Co and one C atom. In the third O site, O is bonded in a distorted bent 120 degrees geometry to one Co and one C atom.},
doi = {10.17188/1689805},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 18 00:00:00 EDT 2019},
month = {Thu Apr 18 00:00:00 EDT 2019}
}
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