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Title: Materials Data on BaSrI4 by Materials Project

Abstract

BaSrI4 is Fluorite-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 (3.61 Å) and two longer (3.63 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.45 Å) and six longer (3.55 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBaSr3 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-754852
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaSrI4; Ba-I-Sr
OSTI Identifier:
1289605
DOI:
https://doi.org/10.17188/1289605

Citation Formats

The Materials Project. Materials Data on BaSrI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289605.
The Materials Project. Materials Data on BaSrI4 by Materials Project. United States. doi:https://doi.org/10.17188/1289605
The Materials Project. 2020. "Materials Data on BaSrI4 by Materials Project". United States. doi:https://doi.org/10.17188/1289605. https://www.osti.gov/servlets/purl/1289605. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1289605,
title = {Materials Data on BaSrI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrI4 is Fluorite-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 (3.61 Å) and two longer (3.63 Å) Ba–I bond lengths. Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are two shorter (3.45 Å) and six longer (3.55 Å) Sr–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form a mixture of edge and corner-sharing IBa3Sr tetrahedra. In the second I1- site, I1- is bonded to one Ba2+ and three equivalent Sr2+ atoms to form a mixture of edge and corner-sharing IBaSr3 tetrahedra.},
doi = {10.17188/1289605},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}