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Title: Materials Data on BaCaI4 by Materials Project

Abstract

BaCaI4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ba–I bond distances ranging from 3.31–3.65 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ba–I bond distances ranging from 3.30–3.62 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ca–I bond distances ranging from 2.99–3.30 Å. In the second Ca2+ site, Ca2+ is bonded tomore » six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ca–I bond distances ranging from 2.99–3.32 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-766308
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:
1296830
DOI:
10.17188/1296830

Citation Formats

The Materials Project. Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296830.
The Materials Project. Materials Data on BaCaI4 by Materials Project. United States. doi:10.17188/1296830.
The Materials Project. 2020. "Materials Data on BaCaI4 by Materials Project". United States. doi:10.17188/1296830. https://www.osti.gov/servlets/purl/1296830. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1296830,
title = {Materials Data on BaCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaI4 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–24°. There are a spread of Ba–I bond distances ranging from 3.31–3.65 Å. In the second Ba2+ site, Ba2+ is bonded to six I1- atoms to form distorted BaI6 octahedra that share corners with four CaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–21°. There are a spread of Ba–I bond distances ranging from 3.30–3.62 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent CaI6 octahedra, and edges with three BaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–24°. There are a spread of Ca–I bond distances ranging from 2.99–3.30 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with four BaI6 octahedra, edges with two equivalent BaI6 octahedra, and edges with three CaI6 octahedra. The corner-sharing octahedra tilt angles range from 11–21°. There are a spread of Ca–I bond distances ranging from 2.99–3.32 Å. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a linear geometry to one Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted see-saw-like geometry to one Ba2+ and three Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted see-saw-like geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a distorted see-saw-like geometry to two Ba2+ and two Ca2+ atoms.},
doi = {10.17188/1296830},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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