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Title: Materials Data on SrCaI4 by Materials Project

Abstract

SrCaI4 is Rutile-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are four shorter (3.28 Å) and two longer (3.34 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two 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 one Sr2+ and two equivalent Ca2+ atoms.

Authors:
Publication Date:
Other Number(s):
mp-850277
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; SrCaI4; Ca-I-Sr
OSTI Identifier:
1308633
DOI:
https://doi.org/10.17188/1308633

Citation Formats

The Materials Project. Materials Data on SrCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1308633.
The Materials Project. Materials Data on SrCaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1308633
The Materials Project. 2020. "Materials Data on SrCaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1308633. https://www.osti.gov/servlets/purl/1308633. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1308633,
title = {Materials Data on SrCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaI4 is Rutile-derived structured and crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with eight equivalent CaI6 octahedra and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are four shorter (3.28 Å) and two longer (3.34 Å) Sr–I bond lengths. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with eight equivalent SrI6 octahedra and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 43–56°. There are two shorter (3.17 Å) and four longer (3.18 Å) Ca–I bond lengths. There are two 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 one Sr2+ and two equivalent Ca2+ atoms.},
doi = {10.17188/1308633},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}