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Title: Materials Data on Ba2CaI6 by Materials Project

Abstract

Ba2CaI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ba–I bond lengths are 3.47 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with twelve equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–I bond lengths are 3.20 Å. I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.

Publication Date:
Other Number(s):
mp-753345
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; Ba2CaI6; Ba-Ca-I
OSTI Identifier:
1288995
DOI:
10.17188/1288995

Citation Formats

The Materials Project. Materials Data on Ba2CaI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288995.
The Materials Project. Materials Data on Ba2CaI6 by Materials Project. United States. doi:10.17188/1288995.
The Materials Project. 2020. "Materials Data on Ba2CaI6 by Materials Project". United States. doi:10.17188/1288995. https://www.osti.gov/servlets/purl/1288995. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288995,
title = {Materials Data on Ba2CaI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaI6 is beta Vanadium nitride-derived structured and crystallizes in the trigonal P-31m space group. The structure is three-dimensional. Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent CaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ba–I bond lengths are 3.47 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with twelve equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 48°. All Ca–I bond lengths are 3.20 Å. I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.},
doi = {10.17188/1288995},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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