DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Ba2SrI6 by Materials Project

Abstract

Ba2SrI6 is Hydrophilite-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 four equivalent SrI6 octahedra, corners with six equivalent BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ba–I bond distances ranging from 3.49–3.52 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ba–I bond distances ranging from 3.48–3.50 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 six equivalent BaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. All Sr–I bond lengths are 3.31 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent I1-more » atoms to form SrI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sr–I bond lengths are 3.31 Å. 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.« less

Publication Date:
Other Number(s):
mp-752671
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; Ba2SrI6; Ba-I-Sr
OSTI Identifier:
1288723
DOI:
https://doi.org/10.17188/1288723

Citation Formats

The Materials Project. Materials Data on Ba2SrI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288723.
The Materials Project. Materials Data on Ba2SrI6 by Materials Project. United States. doi:https://doi.org/10.17188/1288723
The Materials Project. 2020. "Materials Data on Ba2SrI6 by Materials Project". United States. doi:https://doi.org/10.17188/1288723. https://www.osti.gov/servlets/purl/1288723. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1288723,
title = {Materials Data on Ba2SrI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SrI6 is Hydrophilite-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 four equivalent SrI6 octahedra, corners with six equivalent BaI6 octahedra, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. There are a spread of Ba–I bond distances ranging from 3.49–3.52 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent BaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–58°. There are a spread of Ba–I bond distances ranging from 3.48–3.50 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 six equivalent BaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–54°. All Sr–I bond lengths are 3.31 Å. In the second Sr2+ site, Sr2+ is bonded to six equivalent I1- atoms to form SrI6 octahedra that share corners with six equivalent BaI6 octahedra and edges with three equivalent BaI6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Sr–I bond lengths are 3.31 Å. 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 = {10.17188/1288723},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}