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Title: Materials Data on BaCaI4 by Materials Project

Abstract

BaCaI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–4.18 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Ca–I bond distances ranging from 3.05–3.18 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form distorted corner-sharing IBa3Ca trigonal pyramids.

Authors:
Publication Date:
Other Number(s):
mp-753610
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; BaCaI4; Ba-Ca-I
OSTI Identifier:
1289071
DOI:
https://doi.org/10.17188/1289071

Citation Formats

The Materials Project. Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289071.
The Materials Project. Materials Data on BaCaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1289071
The Materials Project. 2020. "Materials Data on BaCaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1289071. https://www.osti.gov/servlets/purl/1289071. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1289071,
title = {Materials Data on BaCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaI4 crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. Ba2+ is bonded in a 9-coordinate geometry to nine I1- atoms. There are a spread of Ba–I bond distances ranging from 3.58–4.18 Å. Ca2+ is bonded to six I1- atoms to form corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 10–46°. There are a spread of Ca–I bond distances ranging from 3.05–3.18 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a T-shaped geometry to one Ba2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 2-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 1-coordinate geometry to three equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded to three equivalent Ba2+ and one Ca2+ atom to form distorted corner-sharing IBa3Ca trigonal pyramids.},
doi = {10.17188/1289071},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}