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Title: Materials Data on Ba4I6O by Materials Project

Abstract

Ba4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Ba–O bond length is 2.60 Å. There are a spread of Ba–I bond distances ranging from 3.51–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ba–O bond length is 2.58 Å. There are three shorter (3.66 Å) and three longer (3.72 Å) Ba–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.

Publication Date:
Other Number(s):
mp-29909
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba4I6O; Ba-I-O
OSTI Identifier:
1204338
DOI:
https://doi.org/10.17188/1204338

Citation Formats

The Materials Project. Materials Data on Ba4I6O by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1204338.
The Materials Project. Materials Data on Ba4I6O by Materials Project. United States. doi:https://doi.org/10.17188/1204338
The Materials Project. 2020. "Materials Data on Ba4I6O by Materials Project". United States. doi:https://doi.org/10.17188/1204338. https://www.osti.gov/servlets/purl/1204338. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1204338,
title = {Materials Data on Ba4I6O by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4OI6 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and seven I1- atoms. The Ba–O bond length is 2.60 Å. There are a spread of Ba–I bond distances ranging from 3.51–3.77 Å. In the second Ba2+ site, Ba2+ is bonded in a distorted single-bond geometry to one O2- and six I1- atoms. The Ba–O bond length is 2.58 Å. There are three shorter (3.66 Å) and three longer (3.72 Å) Ba–I bond lengths. O2- is bonded in a tetrahedral geometry to four Ba2+ atoms. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to four Ba2+ atoms. In the second I1- site, I1- is bonded in a 5-coordinate geometry to five Ba2+ atoms.},
doi = {10.17188/1204338},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}