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Title: Materials Data on BaCaI4 by Materials Project

Abstract

BaCaI4 is Fluorite-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.56 Å) and four longer (3.60 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.44 Å. I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra.

Publication Date:
Other Number(s):
mp-1178524
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; BaCaI4; Ba-Ca-I
OSTI Identifier:
1707057
DOI:
https://doi.org/10.17188/1707057

Citation Formats

The Materials Project. Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1707057.
The Materials Project. Materials Data on BaCaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1707057
The Materials Project. 2020. "Materials Data on BaCaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1707057. https://www.osti.gov/servlets/purl/1707057. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1707057,
title = {Materials Data on BaCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaI4 is Fluorite-derived structured and crystallizes in the tetragonal I4/mcm space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.56 Å) and four longer (3.60 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. All Ca–I bond lengths are 3.44 Å. I1- is bonded to two equivalent Ba2+ and two equivalent Ca2+ atoms to form a mixture of corner and edge-sharing IBa2Ca2 tetrahedra.},
doi = {10.17188/1707057},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}