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Title: Materials Data on BaSr2I6 by Materials Project

Abstract

BaSr2I6 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.55 Å) and four longer (3.63 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.55 Å) and four longer (3.63 Å) Ba–I bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.67 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.41–3.64 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalentmore » Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra. In the third I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra.« less

Publication Date:
Other Number(s):
mp-772861
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; BaSr2I6; Ba-I-Sr
OSTI Identifier:
1301514
DOI:
https://doi.org/10.17188/1301514

Citation Formats

The Materials Project. Materials Data on BaSr2I6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1301514.
The Materials Project. Materials Data on BaSr2I6 by Materials Project. United States. doi:https://doi.org/10.17188/1301514
The Materials Project. 2020. "Materials Data on BaSr2I6 by Materials Project". United States. doi:https://doi.org/10.17188/1301514. https://www.osti.gov/servlets/purl/1301514. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1301514,
title = {Materials Data on BaSr2I6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr2I6 is alpha bismuth trifluoride-derived structured and crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.55 Å) and four longer (3.63 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.55 Å) and four longer (3.63 Å) Ba–I bond lengths. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.39–3.67 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.41–3.64 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra. In the second I1- site, I1- is bonded to two equivalent Ba2+ and two equivalent Sr2+ atoms to form a mixture of corner and edge-sharing IBa2Sr2 tetrahedra. In the third I1- site, I1- is bonded to four Sr2+ atoms to form a mixture of corner and edge-sharing ISr4 tetrahedra.},
doi = {10.17188/1301514},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}