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Title: Materials Data on Ba2SrI6 by Materials Project

Abstract

Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm 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 four equivalent BaI6 octahedra, corners with four equivalent SrI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (3.48 Å) and two longer (3.49 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent SrI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. All Ba–I bond lengths are 3.48 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight BaI6 octahedra and edges with two BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (3.31 Å) and two longer (3.33 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the firstmore » I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-752397
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; Ba2SrI6; Ba-I-Sr
OSTI Identifier:
1288530
DOI:
https://doi.org/10.17188/1288530

Citation Formats

The Materials Project. Materials Data on Ba2SrI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288530.
The Materials Project. Materials Data on Ba2SrI6 by Materials Project. United States. doi:https://doi.org/10.17188/1288530
The Materials Project. 2020. "Materials Data on Ba2SrI6 by Materials Project". United States. doi:https://doi.org/10.17188/1288530. https://www.osti.gov/servlets/purl/1288530. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1288530,
title = {Materials Data on Ba2SrI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SrI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2nm 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 four equivalent BaI6 octahedra, corners with four equivalent SrI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 48–53°. There are four shorter (3.48 Å) and two longer (3.49 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent SrI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 47–53°. All Ba–I bond lengths are 3.48 Å. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight BaI6 octahedra and edges with two BaI6 octahedra. The corner-sharing octahedra tilt angles range from 47–48°. There are four shorter (3.31 Å) and two longer (3.33 Å) Sr–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom.},
doi = {10.17188/1288530},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}