U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on CaNCl3 by Materials Project
Abstract
CaNCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ca–Cl bond distances ranging from 2.61–2.93 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.
- Publication Date:
- Other Number(s):
- mp-1106358
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-Cl-N; CaNCl3; crystal structure
- OSTI Identifier:
- 1740150
- DOI:
- https://doi.org/10.17188/1740150
Citation Formats
Materials Data on CaNCl3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1740150.
Materials Data on CaNCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1740150
2020.
"Materials Data on CaNCl3 by Materials Project". United States. doi:https://doi.org/10.17188/1740150. https://www.osti.gov/servlets/purl/1740150. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1740150,
title = {Materials Data on CaNCl3 by Materials Project},
abstractNote = {CaNCl3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ca2+ is bonded to six Cl1- atoms to form corner-sharing CaCl6 octahedra. The corner-sharing octahedra tilt angles range from 40–60°. There are a spread of Ca–Cl bond distances ranging from 2.61–2.93 Å. N1+ is bonded in a water-like geometry to two equivalent Cl1- atoms. Both N–Cl bond lengths are 1.79 Å. There are two inequivalent Cl1- sites. In the first Cl1- site, Cl1- is bonded in a distorted trigonal planar geometry to two equivalent Ca2+ and one N1+ atom. In the second Cl1- site, Cl1- is bonded in a bent 120 degrees geometry to two equivalent Ca2+ atoms.},
doi = {10.17188/1740150},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
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