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Title: Materials Data on BaCaI4 by Materials Project

Abstract

BaCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent BaI7 pentagonal bipyramids, an edgeedge with one BaI7 pentagonal bipyramid, and edges with four equivalent CaI5 trigonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.49–3.67 Å. Ca2+ is bonded to five I1- atoms to form CaI5 trigonal bipyramids that share edges with four equivalent BaI7 pentagonal bipyramids and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.04–3.16 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.

Publication Date:
Other Number(s):
mp-766349
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:
1296847
DOI:
10.17188/1296847

Citation Formats

The Materials Project. Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296847.
The Materials Project. Materials Data on BaCaI4 by Materials Project. United States. doi:10.17188/1296847.
The Materials Project. 2020. "Materials Data on BaCaI4 by Materials Project". United States. doi:10.17188/1296847. https://www.osti.gov/servlets/purl/1296847. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1296847,
title = {Materials Data on BaCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {BaCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded to seven I1- atoms to form distorted BaI7 pentagonal bipyramids that share corners with four equivalent BaI7 pentagonal bipyramids, an edgeedge with one BaI7 pentagonal bipyramid, and edges with four equivalent CaI5 trigonal bipyramids. There are a spread of Ba–I bond distances ranging from 3.49–3.67 Å. Ca2+ is bonded to five I1- atoms to form CaI5 trigonal bipyramids that share edges with four equivalent BaI7 pentagonal bipyramids and an edgeedge with one CaI5 trigonal bipyramid. There are a spread of Ca–I bond distances ranging from 3.04–3.16 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two equivalent Ca2+ atoms. In the third I1- site, I1- is bonded in a T-shaped geometry to two equivalent Ba2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a 3-coordinate geometry to two equivalent Ba2+ and one Ca2+ atom.},
doi = {10.17188/1296847},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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