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Title: Materials Data on SrCaI4 by Materials Project

Abstract

SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–4.01 Å. Ca2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate 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.

Authors:
Publication Date:
Other Number(s):
mp-752419
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:
1288546
DOI:
https://doi.org/10.17188/1288546

Citation Formats

The Materials Project. Materials Data on SrCaI4 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1288546.
The Materials Project. Materials Data on SrCaI4 by Materials Project. United States. doi:https://doi.org/10.17188/1288546
The Materials Project. 2020. "Materials Data on SrCaI4 by Materials Project". United States. doi:https://doi.org/10.17188/1288546. https://www.osti.gov/servlets/purl/1288546. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1288546,
title = {Materials Data on SrCaI4 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCaI4 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight I1- atoms. There are a spread of Sr–I bond distances ranging from 3.34–4.01 Å. Ca2+ is bonded to six I1- atoms to form a mixture of distorted corner and edge-sharing CaI6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ca–I bond distances ranging from 3.10–3.26 Å. There are four inequivalent I1- sites. In the first I1- site, I1- is bonded in a 4-coordinate geometry to two equivalent Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a 3-coordinate geometry to three equivalent Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 3-coordinate 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 = {10.17188/1288546},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}