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Title: Materials Data on BaSr2I6 by Materials Project

Abstract

BaSr2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.49–4.00 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.33–3.58 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 pentagonal pyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.76 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form distorted corner-sharing IBaSr3 trigonal pyramids. In the third I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBaSr3 trigonal pyramids. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In themore » fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sr2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-752711
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; BaSr2I6; Ba-I-Sr
OSTI Identifier:
1288785
DOI:
https://doi.org/10.17188/1288785

Citation Formats

The Materials Project. Materials Data on BaSr2I6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288785.
The Materials Project. Materials Data on BaSr2I6 by Materials Project. United States. doi:https://doi.org/10.17188/1288785
The Materials Project. 2020. "Materials Data on BaSr2I6 by Materials Project". United States. doi:https://doi.org/10.17188/1288785. https://www.osti.gov/servlets/purl/1288785. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288785,
title = {Materials Data on BaSr2I6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr2I6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.49–4.00 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.33–3.58 Å. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 pentagonal pyramids. There are a spread of Sr–I bond distances ranging from 3.22–3.76 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form distorted corner-sharing IBaSr3 trigonal pyramids. In the third I1- site, I1- is bonded to one Ba2+ and three Sr2+ atoms to form a mixture of distorted edge and corner-sharing IBaSr3 trigonal pyramids. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Sr2+ atoms. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two Sr2+ atoms.},
doi = {10.17188/1288785},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}