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Title: Materials Data on BaI2 by Materials Project

Abstract

BaI2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.18 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra. In the second I1- site, I1- is bonded in a 3-coordinate geometry to five equivalent Ba2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-23260
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; BaI2; Ba-I
OSTI Identifier:
1199371
DOI:
https://doi.org/10.17188/1199371

Citation Formats

The Materials Project. Materials Data on BaI2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1199371.
The Materials Project. Materials Data on BaI2 by Materials Project. United States. doi:https://doi.org/10.17188/1199371
The Materials Project. 2020. "Materials Data on BaI2 by Materials Project". United States. doi:https://doi.org/10.17188/1199371. https://www.osti.gov/servlets/purl/1199371. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1199371,
title = {Materials Data on BaI2 by Materials Project},
author = {The Materials Project},
abstractNote = {BaI2 is Cotunnite structured and crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.18 Å. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded to four equivalent Ba2+ atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra. In the second I1- site, I1- is bonded in a 3-coordinate geometry to five equivalent Ba2+ atoms.},
doi = {10.17188/1199371},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}