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Title: Materials Data on Sr2CaI6 by Materials Project

Abstract

Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (3.30 Å) and four longer (3.32 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (3.28 Å) and four longer (3.31 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1-more » is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom.« less

Publication Date:
Other Number(s):
mp-756798
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; Sr2CaI6; Ca-I-Sr
OSTI Identifier:
1290627
DOI:
https://doi.org/10.17188/1290627

Citation Formats

The Materials Project. Materials Data on Sr2CaI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290627.
The Materials Project. Materials Data on Sr2CaI6 by Materials Project. United States. doi:https://doi.org/10.17188/1290627
The Materials Project. 2020. "Materials Data on Sr2CaI6 by Materials Project". United States. doi:https://doi.org/10.17188/1290627. https://www.osti.gov/servlets/purl/1290627. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1290627,
title = {Materials Data on Sr2CaI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the orthorhombic Pbcn space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–54°. There are two shorter (3.30 Å) and four longer (3.32 Å) Sr–I bond lengths. In the second Sr2+ site, Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with six SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 50–54°. There are two shorter (3.28 Å) and four longer (3.31 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight SrI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 49–50°. There are two shorter (3.15 Å) and four longer (3.18 Å) Ca–I bond lengths. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom.},
doi = {10.17188/1290627},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}