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 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 pentagonal pyramids that share corners with two equivalent BaI6 pentagonal pyramids, corners with five equivalent SrI6 pentagonal pyramids, an edgeedge with one BaI6 pentagonal pyramid, and a faceface with one SrI6 pentagonal pyramid. There are a spread of Ba–I bond distances ranging from 3.40–3.56 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent SrI6 pentagonal pyramids, corners with five equivalent BaI6 pentagonal pyramids, an edgeedge with one SrI6 pentagonal pyramid, and a faceface with one BaI6 pentagonal pyramid. There are a spread of Sr–I bond distances ranging from 3.27–3.50 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom. In themore » fourth I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-754630
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:
1289497
DOI:
https://doi.org/10.17188/1289497

Citation Formats

The Materials Project. Materials Data on BaSrI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289497.
The Materials Project. Materials Data on BaSrI4 by Materials Project. United States. doi:https://doi.org/10.17188/1289497
The Materials Project. 2020. "Materials Data on BaSrI4 by Materials Project". United States. doi:https://doi.org/10.17188/1289497. https://www.osti.gov/servlets/purl/1289497. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289497,
title = {Materials Data on BaSrI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaSrI4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 pentagonal pyramids that share corners with two equivalent BaI6 pentagonal pyramids, corners with five equivalent SrI6 pentagonal pyramids, an edgeedge with one BaI6 pentagonal pyramid, and a faceface with one SrI6 pentagonal pyramid. There are a spread of Ba–I bond distances ranging from 3.40–3.56 Å. Sr2+ is bonded to six I1- atoms to form distorted SrI6 pentagonal pyramids that share corners with two equivalent SrI6 pentagonal pyramids, corners with five equivalent BaI6 pentagonal pyramids, an edgeedge with one SrI6 pentagonal pyramid, and a faceface with one BaI6 pentagonal pyramid. There are a spread of Sr–I bond distances ranging from 3.27–3.50 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Sr2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal non-coplanar geometry to one Ba2+ and two equivalent Sr2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Sr2+ atom. In the fourth I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Sr2+ atoms.},
doi = {10.17188/1289497},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}