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Title: Materials Data on Sr3CaI8 by Materials Project

Abstract

Sr3CaI8 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.46–3.50 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.49 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.43–3.52 Å. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.34–3.45 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the third I1- site, I1- is bonded to three Sr2+more » and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fourth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fifth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the sixth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the eighth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra.« less

Authors:
Publication Date:
Other Number(s):
mp-754610
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; Sr3CaI8; Ca-I-Sr
OSTI Identifier:
1289489
DOI:
https://doi.org/10.17188/1289489

Citation Formats

The Materials Project. Materials Data on Sr3CaI8 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1289489.
The Materials Project. Materials Data on Sr3CaI8 by Materials Project. United States. doi:https://doi.org/10.17188/1289489
The Materials Project. 2020. "Materials Data on Sr3CaI8 by Materials Project". United States. doi:https://doi.org/10.17188/1289489. https://www.osti.gov/servlets/purl/1289489. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1289489,
title = {Materials Data on Sr3CaI8 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr3CaI8 is Fluorite-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.46–3.50 Å. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.47–3.49 Å. In the third Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.43–3.52 Å. Ca2+ is bonded in a body-centered cubic geometry to eight I1- atoms. There are a spread of Ca–I bond distances ranging from 3.34–3.45 Å. There are eight inequivalent I1- sites. In the first I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the second I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the third I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fourth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the fifth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the sixth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the seventh I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra. In the eighth I1- site, I1- is bonded to three Sr2+ and one Ca2+ atom to form a mixture of edge and corner-sharing ISr3Ca tetrahedra.},
doi = {10.17188/1289489},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}