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Title: Materials Data on Ca2BrN by Materials Project

Abstract

Ca2NBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.47 Å. All Ca–Br bond lengths are 3.11 Å. N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six equivalent Ca2+ atoms.

Publication Date:
Other Number(s):
mp-23009
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ca2BrN; Br-Ca-N
OSTI Identifier:
1199161
DOI:
10.17188/1199161

Citation Formats

The Materials Project. Materials Data on Ca2BrN by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199161.
The Materials Project. Materials Data on Ca2BrN by Materials Project. United States. doi:10.17188/1199161.
The Materials Project. 2020. "Materials Data on Ca2BrN by Materials Project". United States. doi:10.17188/1199161. https://www.osti.gov/servlets/purl/1199161. Pub date:Thu Jul 16 00:00:00 EDT 2020
@article{osti_1199161,
title = {Materials Data on Ca2BrN by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2NBr is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ca2+ is bonded to three equivalent N3- and three equivalent Br1- atoms to form a mixture of distorted edge and corner-sharing CaBr3N3 octahedra. The corner-sharing octahedral tilt angles are 0°. All Ca–N bond lengths are 2.47 Å. All Ca–Br bond lengths are 3.11 Å. N3- is bonded to six equivalent Ca2+ atoms to form edge-sharing NCa6 octahedra. Br1- is bonded in a 6-coordinate geometry to six equivalent Ca2+ atoms.},
doi = {10.17188/1199161},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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