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Title: Materials Data on Ba2CaI6 by Materials Project

Abstract

Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ba–I bond distances ranging from 3.45–3.54 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 47–58°. There are a spread of Ca–I bond distances ranging from 3.15–3.26 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 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. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ba2+ atoms.

Publication Date:
Other Number(s):
mp-766317
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; Ba2CaI6; Ba-Ca-I
OSTI Identifier:
1296834
DOI:
10.17188/1296834

Citation Formats

The Materials Project. Materials Data on Ba2CaI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296834.
The Materials Project. Materials Data on Ba2CaI6 by Materials Project. United States. doi:10.17188/1296834.
The Materials Project. 2020. "Materials Data on Ba2CaI6 by Materials Project". United States. doi:10.17188/1296834. https://www.osti.gov/servlets/purl/1296834. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296834,
title = {Materials Data on Ba2CaI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–58°. There are a spread of Ba–I bond distances ranging from 3.45–3.54 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 47–58°. There are a spread of Ca–I bond distances ranging from 3.15–3.26 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 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. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to three equivalent Ba2+ atoms.},
doi = {10.17188/1296834},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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