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Title: Materials Data on BaCeI4 by Materials Project

Abstract

BaCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ba–I bond distances ranging from 3.54–3.64 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.34–3.41 Å. There are four inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to two equivalent Ba and two equivalent Ce atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to two equivalent Ba and two equivalent Ce atoms. In the third I site, I is bonded to two equivalent Ba and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing IBa2Ce2 tetrahedra. In the fourth I site, I is bonded to two equivalent Ba and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing IBa2Ce2 trigonal pyramids.

Publication Date:
Other Number(s):
mp-569380
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; BaCeI4; Ba-Ce-I
OSTI Identifier:
1275066
DOI:
10.17188/1275066

Citation Formats

The Materials Project. Materials Data on BaCeI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1275066.
The Materials Project. Materials Data on BaCeI4 by Materials Project. United States. doi:10.17188/1275066.
The Materials Project. 2020. "Materials Data on BaCeI4 by Materials Project". United States. doi:10.17188/1275066. https://www.osti.gov/servlets/purl/1275066. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1275066,
title = {Materials Data on BaCeI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCeI4 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Ba is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ba–I bond distances ranging from 3.54–3.64 Å. Ce is bonded in a 8-coordinate geometry to eight I atoms. There are a spread of Ce–I bond distances ranging from 3.34–3.41 Å. There are four inequivalent I sites. In the first I site, I is bonded in a distorted see-saw-like geometry to two equivalent Ba and two equivalent Ce atoms. In the second I site, I is bonded in a distorted see-saw-like geometry to two equivalent Ba and two equivalent Ce atoms. In the third I site, I is bonded to two equivalent Ba and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing IBa2Ce2 tetrahedra. In the fourth I site, I is bonded to two equivalent Ba and two equivalent Ce atoms to form a mixture of distorted edge and corner-sharing IBa2Ce2 trigonal pyramids.},
doi = {10.17188/1275066},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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