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Title: Materials Data on Ba6CaI14 by Materials Project

Abstract

Ba6CaI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.29–4.22 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 3.45–4.04 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.08 Å) and four longer (3.18 Å) Ca–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to four equivalent Ba2+ atoms. In the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent Ba2+ atoms.

Publication Date:
Other Number(s):
mp-766330
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; Ba6CaI14; Ba-Ca-I
OSTI Identifier:
1296838
DOI:
10.17188/1296838

Citation Formats

The Materials Project. Materials Data on Ba6CaI14 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296838.
The Materials Project. Materials Data on Ba6CaI14 by Materials Project. United States. doi:10.17188/1296838.
The Materials Project. 2020. "Materials Data on Ba6CaI14 by Materials Project". United States. doi:10.17188/1296838. https://www.osti.gov/servlets/purl/1296838. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1296838,
title = {Materials Data on Ba6CaI14 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba6CaI14 crystallizes in the orthorhombic Cmce space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 5-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.29–4.22 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 3.45–4.04 Å. Ca2+ is bonded in an octahedral geometry to six I1- atoms. There are two shorter (3.08 Å) and four longer (3.18 Å) Ca–I bond lengths. There are five inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Ba2+ atoms. In the second I1- site, I1- is bonded in a 1-coordinate geometry to four Ba2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted L-shaped geometry to four equivalent Ba2+ atoms. In the fifth I1- site, I1- is bonded in a water-like geometry to two equivalent Ba2+ atoms.},
doi = {10.17188/1296838},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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