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Title: Materials Data on BaCaI4 by Materials Project

Abstract

BaCaI4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 hexagonal pyramids that share corners with two equivalent BaI7 hexagonal pyramids, corners with six equivalent CaI6 octahedra, edges with two equivalent BaI7 hexagonal pyramids, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–68°. There are a spread of Ba–I bond distances ranging from 3.48–3.76 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI7 hexagonal pyramids, corners with four equivalent CaI6 octahedra, and edges with two equivalent BaI7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ca–I bond distances ranging from 3.07–3.18 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.

Publication Date:
Other Number(s):
mp-766324
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:
1296835
DOI:
10.17188/1296835

Citation Formats

The Materials Project. Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296835.
The Materials Project. Materials Data on BaCaI4 by Materials Project. United States. doi:10.17188/1296835.
The Materials Project. 2020. "Materials Data on BaCaI4 by Materials Project". United States. doi:10.17188/1296835. https://www.osti.gov/servlets/purl/1296835. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1296835,
title = {Materials Data on BaCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaI4 crystallizes in the orthorhombic Pbcm space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 hexagonal pyramids that share corners with two equivalent BaI7 hexagonal pyramids, corners with six equivalent CaI6 octahedra, edges with two equivalent BaI7 hexagonal pyramids, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 36–68°. There are a spread of Ba–I bond distances ranging from 3.48–3.76 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent BaI7 hexagonal pyramids, corners with four equivalent CaI6 octahedra, and edges with two equivalent BaI7 hexagonal pyramids. The corner-sharing octahedra tilt angles range from 45–57°. There are a spread of Ca–I bond distances ranging from 3.07–3.18 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a trigonal planar geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.},
doi = {10.17188/1296835},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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