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Title: Materials Data on Ba2SrI6 by Materials Project

Abstract

Ba2SrI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.99 Å. Sr2+ is bonded to six I1- atoms to form edge-sharing SrI6 octahedra. There are a spread of Sr–I bond distances ranging from 3.18–3.32 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and onemore » Sr2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom.« less

Publication Date:
Other Number(s):
mp-768735
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:
1298491
DOI:
10.17188/1298491

Citation Formats

The Materials Project. Materials Data on Ba2SrI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298491.
The Materials Project. Materials Data on Ba2SrI6 by Materials Project. United States. doi:10.17188/1298491.
The Materials Project. 2020. "Materials Data on Ba2SrI6 by Materials Project". United States. doi:10.17188/1298491. https://www.osti.gov/servlets/purl/1298491. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1298491,
title = {Materials Data on Ba2SrI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2SrI6 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.25 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.53–3.99 Å. Sr2+ is bonded to six I1- atoms to form edge-sharing SrI6 octahedra. There are a spread of Sr–I bond distances ranging from 3.18–3.32 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded to three Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids. In the third I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Ba2+ and one Sr2+ atom. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Sr2+ atom. In the sixth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Sr2+ atom.},
doi = {10.17188/1298491},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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