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Title: Materials Data on BaI2O by Materials Project

Abstract

BaOI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a distorted bent 120 degrees geometry to two equivalent O and four equivalent I atoms. Both Ba–O bond lengths are 2.62 Å. There are a spread of Ba–I bond distances ranging from 3.57–3.70 Å. O is bonded in a trigonal planar geometry to two equivalent Ba and one I atom. The O–I bond length is 1.98 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one O atom. In the second I site, I is bonded to four equivalent Ba atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.

Authors:
Publication Date:
Other Number(s):
mp-1182139
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; BaI2O; Ba-I-O
OSTI Identifier:
1745791
DOI:
https://doi.org/10.17188/1745791

Citation Formats

The Materials Project. Materials Data on BaI2O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1745791.
The Materials Project. Materials Data on BaI2O by Materials Project. United States. doi:https://doi.org/10.17188/1745791
The Materials Project. 2020. "Materials Data on BaI2O by Materials Project". United States. doi:https://doi.org/10.17188/1745791. https://www.osti.gov/servlets/purl/1745791. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1745791,
title = {Materials Data on BaI2O by Materials Project},
author = {The Materials Project},
abstractNote = {BaOI2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Ba is bonded in a distorted bent 120 degrees geometry to two equivalent O and four equivalent I atoms. Both Ba–O bond lengths are 2.62 Å. There are a spread of Ba–I bond distances ranging from 3.57–3.70 Å. O is bonded in a trigonal planar geometry to two equivalent Ba and one I atom. The O–I bond length is 1.98 Å. There are two inequivalent I sites. In the first I site, I is bonded in a single-bond geometry to one O atom. In the second I site, I is bonded to four equivalent Ba atoms to form a mixture of edge and corner-sharing IBa4 tetrahedra.},
doi = {10.17188/1745791},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}