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Title: Materials Data on BaCaI4 by Materials Project

Abstract

BaCaI4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. There are four shorter (3.56 Å) and four longer (3.65 Å) Ba–I bond lengths. Ca2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.03 Å. I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom.

Publication Date:
Other Number(s):
mp-756666
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:
1290590
DOI:
10.17188/1290590

Citation Formats

The Materials Project. Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290590.
The Materials Project. Materials Data on BaCaI4 by Materials Project. United States. doi:10.17188/1290590.
The Materials Project. 2020. "Materials Data on BaCaI4 by Materials Project". United States. doi:10.17188/1290590. https://www.osti.gov/servlets/purl/1290590. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290590,
title = {Materials Data on BaCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaI4 is Zircon-like structured and crystallizes in the tetragonal I4_1/a space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight equivalent I1- atoms. There are four shorter (3.56 Å) and four longer (3.65 Å) Ba–I bond lengths. Ca2+ is bonded in a tetrahedral geometry to four equivalent I1- atoms. All Ca–I bond lengths are 3.03 Å. I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom.},
doi = {10.17188/1290590},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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