Materials Data on BaC2(NO)2 by Materials Project
Abstract
BaC2(NO)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent N3- and six equivalent O2- atoms. All Ba–N bond lengths are 3.02 Å. There are three shorter (2.79 Å) and three longer (2.94 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.31 Å. N3- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent C4+ atoms. O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1195678
- 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; BaC2(NO)2; Ba-C-N-O
- OSTI Identifier:
- 1729066
- DOI:
- https://doi.org/10.17188/1729066
Citation Formats
The Materials Project. Materials Data on BaC2(NO)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1729066.
The Materials Project. Materials Data on BaC2(NO)2 by Materials Project. United States. doi:https://doi.org/10.17188/1729066
The Materials Project. 2020.
"Materials Data on BaC2(NO)2 by Materials Project". United States. doi:https://doi.org/10.17188/1729066. https://www.osti.gov/servlets/purl/1729066. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1729066,
title = {Materials Data on BaC2(NO)2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaC2(NO)2 crystallizes in the trigonal R-3c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to three equivalent N3- and six equivalent O2- atoms. All Ba–N bond lengths are 3.02 Å. There are three shorter (2.79 Å) and three longer (2.94 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted pentagonal pyramidal geometry to six equivalent O2- atoms. All Ba–O bond lengths are 2.71 Å. C4+ is bonded in a trigonal planar geometry to two equivalent N3- and one O2- atom. Both C–N bond lengths are 1.36 Å. The C–O bond length is 1.31 Å. N3- is bonded in a bent 120 degrees geometry to one Ba2+ and two equivalent C4+ atoms. O2- is bonded in a distorted single-bond geometry to three Ba2+ and one C4+ atom.},
doi = {10.17188/1729066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}