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Title: Materials Data on Ba2CaI6 by Materials Project

Abstract

Ba2CaI6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–3.91 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. Inmore » the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom.« less

Publication Date:
Other Number(s):
mp-756725
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:
1290610
DOI:
https://doi.org/10.17188/1290610

Citation Formats

The Materials Project. Materials Data on Ba2CaI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290610.
The Materials Project. Materials Data on Ba2CaI6 by Materials Project. United States. doi:https://doi.org/10.17188/1290610
The Materials Project. 2020. "Materials Data on Ba2CaI6 by Materials Project". United States. doi:https://doi.org/10.17188/1290610. https://www.osti.gov/servlets/purl/1290610. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1290610,
title = {Materials Data on Ba2CaI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaI6 crystallizes in the monoclinic Pc space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.48–3.93 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.47–3.91 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.11–3.16 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 4-coordinate geometry to three Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a distorted T-shaped geometry to two Ba2+ and one Ca2+ atom.},
doi = {10.17188/1290610},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}