U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on HC5N3(OF4)2 by Materials Project
Abstract
C5N3H(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 85573-01-9 molecules. there are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to two N3- and two F1- atoms to form corner-sharing CN2F2 tetrahedra. Both C–N bond lengths are 1.44 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded to one N3- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. In the fifth C4+ site, C4+ is bonded to one N3- andmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-707177
- 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; HC5N3(OF4)2; C-F-H-N-O
- OSTI Identifier:
- 1286337
- DOI:
- https://doi.org/10.17188/1286337
Citation Formats
The Materials Project. Materials Data on HC5N3(OF4)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1286337.
The Materials Project. Materials Data on HC5N3(OF4)2 by Materials Project. United States. doi:https://doi.org/10.17188/1286337
The Materials Project. 2020.
"Materials Data on HC5N3(OF4)2 by Materials Project". United States. doi:https://doi.org/10.17188/1286337. https://www.osti.gov/servlets/purl/1286337. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1286337,
title = {Materials Data on HC5N3(OF4)2 by Materials Project},
author = {The Materials Project},
abstractNote = {C5N3H(OF4)2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four 85573-01-9 molecules. there are five inequivalent C4+ sites. In the first C4+ site, C4+ is bonded to two N3- and two F1- atoms to form corner-sharing CN2F2 tetrahedra. Both C–N bond lengths are 1.44 Å. There is one shorter (1.37 Å) and one longer (1.38 Å) C–F bond length. In the second C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.38 Å) and one longer (1.41 Å) C–N bond length. The C–O bond length is 1.22 Å. In the third C4+ site, C4+ is bonded in a trigonal planar geometry to two N3- and one O2- atom. There is one shorter (1.37 Å) and one longer (1.40 Å) C–N bond length. The C–O bond length is 1.23 Å. In the fourth C4+ site, C4+ is bonded to one N3- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. In the fifth C4+ site, C4+ is bonded to one N3- and three F1- atoms to form corner-sharing CNF3 tetrahedra. The C–N bond length is 1.46 Å. There is two shorter (1.35 Å) and one longer (1.36 Å) C–F bond length. There are three inequivalent N3- sites. In the first N3- site, N3- is bonded in a distorted trigonal planar geometry to two C4+ and one H1+ atom. The N–H bond length is 1.03 Å. In the second N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. In the third N3- site, N3- is bonded in a trigonal planar geometry to three C4+ atoms. H1+ is bonded in a single-bond geometry to one N3- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. In the second O2- site, O2- is bonded in a single-bond geometry to one C4+ atom. There are eight inequivalent F1- sites. In the first F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the second F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the third F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fourth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the fifth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the sixth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the seventh F1- site, F1- is bonded in a single-bond geometry to one C4+ atom. In the eighth F1- site, F1- is bonded in a single-bond geometry to one C4+ atom.},
doi = {10.17188/1286337},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Apr 30 00:00:00 EDT 2020},
month = {Thu Apr 30 00:00:00 EDT 2020}
}