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Title: 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.

Authors:
Publication Date:
Other Number(s):
mp-1106358
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; CaNCl3; Ca-Cl-N
OSTI Identifier:
1740150
DOI:
https://doi.org/10.17188/1740150

Citation Formats

The Materials Project. Materials Data on CaNCl3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1740150.
The Materials Project. Materials Data on CaNCl3 by Materials Project. United States. doi:https://doi.org/10.17188/1740150
The Materials Project. 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 00:00:00 EDT 2020
@article{osti_1740150,
title = {Materials Data on CaNCl3 by Materials Project},
author = {The 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}
}