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Title: Materials Data on Ba2CaI6 by Materials Project

Abstract

Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (3.47 Å) and four longer (3.48 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are four shorter (3.17 Å) and two longer (3.20 Å) Ca–I bond lengths. There are two 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 distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom.

Authors:
Publication Date:
Other Number(s):
mp-753731
DOE Contract Number:  
AC02-05CH11231; EDCBEE
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)
Collaborations:
MIT; UC Berkeley; Duke; U Louvain
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; Ba2CaI6; Ba-Ca-I
OSTI Identifier:
1289117
DOI:
https://doi.org/10.17188/1289117

Citation Formats

The Materials Project. Materials Data on Ba2CaI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289117.
The Materials Project. Materials Data on Ba2CaI6 by Materials Project. United States. doi:https://doi.org/10.17188/1289117
The Materials Project. 2020. "Materials Data on Ba2CaI6 by Materials Project". United States. doi:https://doi.org/10.17188/1289117. https://www.osti.gov/servlets/purl/1289117. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1289117,
title = {Materials Data on Ba2CaI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2CaI6 is Hydrophilite-derived structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Ba2+ is bonded to six I1- atoms to form BaI6 octahedra that share corners with four equivalent BaI6 octahedra, corners with four equivalent CaI6 octahedra, an edgeedge with one BaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are two shorter (3.47 Å) and four longer (3.48 Å) Ba–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent BaI6 octahedra and edges with two equivalent BaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–47°. There are four shorter (3.17 Å) and two longer (3.20 Å) Ca–I bond lengths. There are two 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 distorted trigonal planar geometry to two equivalent Ba2+ and one Ca2+ atom.},
doi = {10.17188/1289117},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}