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Title: Materials Data on BaCa2I6 by Materials Project

Abstract

BaCa2I6 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 twelve equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ba–I bond lengths are 3.50 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ca–I bond lengths are 3.15 Å. I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.

Publication Date:
Other Number(s):
mp-757074
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; BaCa2I6; Ba-Ca-I
OSTI Identifier:
1290695
DOI:
https://doi.org/10.17188/1290695

Citation Formats

The Materials Project. Materials Data on BaCa2I6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290695.
The Materials Project. Materials Data on BaCa2I6 by Materials Project. United States. doi:https://doi.org/10.17188/1290695
The Materials Project. 2020. "Materials Data on BaCa2I6 by Materials Project". United States. doi:https://doi.org/10.17188/1290695. https://www.osti.gov/servlets/purl/1290695. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1290695,
title = {Materials Data on BaCa2I6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa2I6 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 twelve equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ba–I bond lengths are 3.50 Å. Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent CaI6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ca–I bond lengths are 3.15 Å. I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1290695},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}