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Title: Materials Data on BaIO5 by Materials Project

Abstract

BaO5I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaO5I sheet oriented in the (0, 0, 1) direction. Ba is bonded in a 7-coordinate geometry to eight O and one I atom. There are a spread of Ba–O bond distances ranging from 2.71–3.38 Å. The Ba–I bond length is 3.42 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Ba and two O atoms. I is bonded in a single-bond geometry to one Bamore » atom.« less

Authors:
Publication Date:
Other Number(s):
mp-1104459
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; BaIO5; Ba-I-O
OSTI Identifier:
1753407
DOI:
https://doi.org/10.17188/1753407

Citation Formats

The Materials Project. Materials Data on BaIO5 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1753407.
The Materials Project. Materials Data on BaIO5 by Materials Project. United States. doi:https://doi.org/10.17188/1753407
The Materials Project. 2020. "Materials Data on BaIO5 by Materials Project". United States. doi:https://doi.org/10.17188/1753407. https://www.osti.gov/servlets/purl/1753407. Pub date:Tue May 05 00:00:00 EDT 2020
@article{osti_1753407,
title = {Materials Data on BaIO5 by Materials Project},
author = {The Materials Project},
abstractNote = {BaO5I crystallizes in the triclinic P-1 space group. The structure is two-dimensional and consists of one BaO5I sheet oriented in the (0, 0, 1) direction. Ba is bonded in a 7-coordinate geometry to eight O and one I atom. There are a spread of Ba–O bond distances ranging from 2.71–3.38 Å. The Ba–I bond length is 3.42 Å. There are five inequivalent O sites. In the first O site, O is bonded in a distorted bent 120 degrees geometry to one Ba and one O atom. The O–O bond length is 1.27 Å. In the second O site, O is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba and one O atom. In the third O site, O is bonded in a 3-coordinate geometry to two equivalent Ba and one O atom. The O–O bond length is 1.39 Å. In the fourth O site, O is bonded in a trigonal non-coplanar geometry to two equivalent Ba and one O atom. The O–O bond length is 1.37 Å. In the fifth O site, O is bonded in a distorted T-shaped geometry to one Ba and two O atoms. I is bonded in a single-bond geometry to one Ba atom.},
doi = {10.17188/1753407},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}