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Title: Materials Data on SrCaI4 by Materials Project

Abstract

SrCaI4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.30–3.36 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra, an edgeedge with one SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ca–I bond distances ranging from 3.14–3.16 Å. There are four 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. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1-more » is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.« less

Publication Date:
Other Number(s):
mp-755980
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; SrCaI4; Ca-I-Sr
OSTI Identifier:
1290283
DOI:
10.17188/1290283

Citation Formats

The Materials Project. Materials Data on SrCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1290283.
The Materials Project. Materials Data on SrCaI4 by Materials Project. United States. doi:10.17188/1290283.
The Materials Project. 2020. "Materials Data on SrCaI4 by Materials Project". United States. doi:10.17188/1290283. https://www.osti.gov/servlets/purl/1290283. Pub date:Fri May 01 00:00:00 EDT 2020
@article{osti_1290283,
title = {Materials Data on SrCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaI4 is zeta iron carbide-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent SrI6 octahedra, corners with six equivalent CaI6 octahedra, and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 46–55°. There are a spread of Sr–I bond distances ranging from 3.30–3.36 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with six equivalent SrI6 octahedra, an edgeedge with one SrI6 octahedra, and edges with two equivalent CaI6 octahedra. The corner-sharing octahedra tilt angles range from 48–55°. There are a spread of Ca–I bond distances ranging from 3.14–3.16 Å. There are four 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. In the third I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two equivalent Sr2+ and one Ca2+ atom.},
doi = {10.17188/1290283},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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