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Title: Materials Data on BaCaI4 by Materials Project

Abstract

BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ba–I bond distances ranging from 3.43–3.51 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are two shorter (3.15 Å) and four longer (3.22 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom.

Publication Date:
Other Number(s):
mp-753486
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; BaCaI4; Ba-Ca-I
OSTI Identifier:
1282098
DOI:
10.17188/1282098

Citation Formats

The Materials Project. Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1282098.
The Materials Project. Materials Data on BaCaI4 by Materials Project. United States. doi:10.17188/1282098.
The Materials Project. 2020. "Materials Data on BaCaI4 by Materials Project". United States. doi:10.17188/1282098. https://www.osti.gov/servlets/purl/1282098. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1282098,
title = {Materials Data on BaCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaI4 is Hydrophilite-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are a spread of Ba–I bond distances ranging from 3.43–3.51 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 38–55°. There are two shorter (3.15 Å) and four longer (3.22 Å) Ca–I bond lengths. There are two inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom.},
doi = {10.17188/1282098},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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