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Title: Materials Data on BaCa2I6 by Materials Project

Abstract

BaCa2I6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.56 Å) and four longer (3.60 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.54 Å) and four longer (3.62 Å) Ba–I bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form distorted corner-sharing CaI6 tetrahedra. There are four shorter (3.12 Å) and two longer (3.83 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.11–3.42 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In themore » third I1- site, I1- is bonded in a 3-coordinate geometry to three Ca2+ atoms.« less

Publication Date:
Other Number(s):
mp-766287
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; BaCa2I6; Ba-Ca-I
OSTI Identifier:
1296822
DOI:
10.17188/1296822

Citation Formats

The Materials Project. Materials Data on BaCa2I6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296822.
The Materials Project. Materials Data on BaCa2I6 by Materials Project. United States. doi:10.17188/1296822.
The Materials Project. 2020. "Materials Data on BaCa2I6 by Materials Project". United States. doi:10.17188/1296822. https://www.osti.gov/servlets/purl/1296822. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1296822,
title = {Materials Data on BaCa2I6 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCa2I6 crystallizes in the tetragonal P-4b2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.56 Å) and four longer (3.60 Å) Ba–I bond lengths. In the second Ba2+ site, Ba2+ is bonded in a distorted body-centered cubic geometry to eight equivalent I1- atoms. There are four shorter (3.54 Å) and four longer (3.62 Å) Ba–I bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form distorted corner-sharing CaI6 tetrahedra. There are four shorter (3.12 Å) and two longer (3.83 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded in a 6-coordinate geometry to six I1- atoms. There are a spread of Ca–I bond distances ranging from 3.11–3.42 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a 3-coordinate geometry to three Ca2+ atoms.},
doi = {10.17188/1296822},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}

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