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

Title: Materials Data on BaSrI4 by Materials Project

Abstract

BaSrI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.01 Å. Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Sr–I bond distances ranging from 3.21–3.42 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-756098
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; BaSrI4; Ba-I-Sr
OSTI Identifier:
1290348
DOI:
https://doi.org/10.17188/1290348

Citation Formats

The Materials Project. Materials Data on BaSrI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290348.
The Materials Project. Materials Data on BaSrI4 by Materials Project. United States. doi:https://doi.org/10.17188/1290348
The Materials Project. 2020. "Materials Data on BaSrI4 by Materials Project". United States. doi:https://doi.org/10.17188/1290348. https://www.osti.gov/servlets/purl/1290348. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290348,
title = {Materials Data on BaSrI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.51–4.01 Å. Sr2+ is bonded to six I1- atoms to form distorted corner-sharing SrI6 octahedra. The corner-sharing octahedra tilt angles range from 20–56°. There are a spread of Sr–I bond distances ranging from 3.21–3.42 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to one Ba2+ and two equivalent Sr2+ atoms. In the second I1- site, I1- is bonded in a bent 120 degrees geometry to two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded to three equivalent Ba2+ and one Sr2+ atom to form distorted corner-sharing IBa3Sr trigonal pyramids.},
doi = {10.17188/1290348},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}