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Title: Materials Data on BaSr2I6 by Materials Project

Abstract

BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (3.46 Å) and three longer (3.47 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.47 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are two shorter (3.33 Å) and four longer (3.35 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atomsmore » to form SrI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Sr–I bond distances ranging from 3.32–3.34 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms.« less

Publication Date:
Other Number(s):
mp-752439
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:
1288592
DOI:
https://doi.org/10.17188/1288592

Citation Formats

The Materials Project. Materials Data on BaSr2I6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288592.
The Materials Project. Materials Data on BaSr2I6 by Materials Project. United States. doi:https://doi.org/10.17188/1288592
The Materials Project. 2020. "Materials Data on BaSr2I6 by Materials Project". United States. doi:https://doi.org/10.17188/1288592. https://www.osti.gov/servlets/purl/1288592. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288592,
title = {Materials Data on BaSr2I6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSr2I6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–57°. There are three shorter (3.46 Å) and three longer (3.47 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six equivalent I1- atoms to form BaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 60°. All Ba–I bond lengths are 3.47 Å. There are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–57°. There are two shorter (3.33 Å) and four longer (3.35 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent BaI6 octahedra, corners with six equivalent SrI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–60°. There are a spread of Sr–I bond distances ranging from 3.32–3.34 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two Sr2+ atoms.},
doi = {10.17188/1288592},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}