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Title: Materials Data on BaCaI4 by Materials Project

Abstract

BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.58 Å) and two longer (3.62 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.29 Å) and six longer (3.47 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form a mixture of edge and corner-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Ca2+ atoms to form a mixture of edge and corner-sharing IBaCa3 tetrahedra.

Publication Date:
Other Number(s):
mp-757070
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:
1290693
DOI:
10.17188/1290693

Citation Formats

The Materials Project. Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290693.
The Materials Project. Materials Data on BaCaI4 by Materials Project. United States. doi:10.17188/1290693.
The Materials Project. 2020. "Materials Data on BaCaI4 by Materials Project". United States. doi:10.17188/1290693. https://www.osti.gov/servlets/purl/1290693. Pub date:Mon Jul 20 00:00:00 EDT 2020
@article{osti_1290693,
title = {Materials Data on BaCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaI4 is alpha bismuth trifluoride-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Ba2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are six shorter (3.58 Å) and two longer (3.62 Å) Ba–I bond lengths. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.29 Å) and six longer (3.47 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form a mixture of edge and corner-sharing IBa3Ca tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Ca2+ atoms to form a mixture of edge and corner-sharing IBaCa3 tetrahedra.},
doi = {10.17188/1290693},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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