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Title: Materials Data on Sr2CaI6 by Materials Project

Abstract

Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 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 four equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sr–I bond distances ranging from 3.31–3.34 Å. 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 equivalent SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are four shorter (3.30 Å) and two longer (3.31 Å) Sr–I bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (3.15 Å) and three longer (3.16 Å) Ca–I bond lengths. Inmore » the second Ca2+ site, Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ca–I bond lengths are 3.15 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two 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

Authors:
Publication Date:
Other Number(s):
mp-756238
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; Sr2CaI6; Ca-I-Sr
OSTI Identifier:
1290452
DOI:
https://doi.org/10.17188/1290452

Citation Formats

The Materials Project. Materials Data on Sr2CaI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290452.
The Materials Project. Materials Data on Sr2CaI6 by Materials Project. United States. doi:https://doi.org/10.17188/1290452
The Materials Project. 2020. "Materials Data on Sr2CaI6 by Materials Project". United States. doi:https://doi.org/10.17188/1290452. https://www.osti.gov/servlets/purl/1290452. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1290452,
title = {Materials Data on Sr2CaI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CaI6 is zeta iron carbide-derived structured and crystallizes in the trigonal P321 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 four equivalent CaI6 octahedra, corners with six equivalent SrI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Sr–I bond distances ranging from 3.31–3.34 Å. 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 equivalent SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 51–56°. There are four shorter (3.30 Å) and two longer (3.31 Å) Sr–I bond lengths. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are three shorter (3.15 Å) and three longer (3.16 Å) Ca–I bond lengths. In the second Ca2+ site, Ca2+ is bonded to six equivalent I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra and edges with three equivalent SrI6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Ca–I bond lengths are 3.15 Å. There are three inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to two 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 = {10.17188/1290452},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}