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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. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.37–3.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.22 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.06–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.08–3.38 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinatemore » geometry to two Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded to two Ba2+ and two equivalent Ca2+ atoms to form distorted edge-sharing IBa2Ca2 tetrahedra. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Ca2+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-766359
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:
1296853
DOI:
10.17188/1296853

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on BaCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1296853.
Persson, Kristin, & Project, Materials. Materials Data on BaCaI4 by Materials Project. United States. doi:10.17188/1296853.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on BaCaI4 by Materials Project". United States. doi:10.17188/1296853. https://www.osti.gov/servlets/purl/1296853. Pub date:Fri May 29 00:00:00 EDT 2020
@article{osti_1296853,
title = {Materials Data on BaCaI4 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {BaCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Ba–I bond distances ranging from 3.37–3.97 Å. In the second Ba2+ site, Ba2+ is bonded in a 7-coordinate geometry to eight I1- atoms. There are a spread of Ba–I bond distances ranging from 3.52–4.22 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.06–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form a mixture of edge and corner-sharing CaI6 octahedra. The corner-sharing octahedra tilt angles range from 45–46°. There are a spread of Ca–I bond distances ranging from 3.08–3.38 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded in a 3-coordinate geometry to one Ba2+ and two Ca2+ atoms. In the second I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a 4-coordinate geometry to two Ba2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded to two Ba2+ and two equivalent Ca2+ atoms to form distorted edge-sharing IBa2Ca2 tetrahedra. In the fifth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a 2-coordinate geometry to two Ba2+ and one Ca2+ atom. In the seventh I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom. In the eighth I1- site, I1- is bonded in a 3-coordinate geometry to two Ba2+ and one Ca2+ atom.},
doi = {10.17188/1296853},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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