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Title: Materials Data on Sr2CaI6 by Materials Project

Abstract

Sr2CaI6 crystallizes in the monoclinic P2_1/c 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 distorted SrI6 octahedra that share corners with five equivalent CaI6 octahedra and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Sr–I bond distances ranging from 3.27–3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.21–3.87 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with five equivalent SrI6 octahedra and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ca–I bond distances ranging from 3.15–3.30 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bondedmore » in a 4-coordinate geometry to three Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Sr2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sr2+ atoms.« less

Publication Date:
Other Number(s):
mp-768734
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; Sr2CaI6; Ca-I-Sr
OSTI Identifier:
1298490
DOI:
10.17188/1298490

Citation Formats

The Materials Project. Materials Data on Sr2CaI6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1298490.
The Materials Project. Materials Data on Sr2CaI6 by Materials Project. United States. doi:10.17188/1298490.
The Materials Project. 2020. "Materials Data on Sr2CaI6 by Materials Project". United States. doi:10.17188/1298490. https://www.osti.gov/servlets/purl/1298490. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1298490,
title = {Materials Data on Sr2CaI6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CaI6 crystallizes in the monoclinic P2_1/c 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 distorted SrI6 octahedra that share corners with five equivalent CaI6 octahedra and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Sr–I bond distances ranging from 3.27–3.48 Å. In the second Sr2+ site, Sr2+ is bonded in a 7-coordinate geometry to seven I1- atoms. There are a spread of Sr–I bond distances ranging from 3.21–3.87 Å. Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with five equivalent SrI6 octahedra and an edgeedge with one CaI6 octahedra. The corner-sharing octahedra tilt angles range from 55–62°. There are a spread of Ca–I bond distances ranging from 3.15–3.30 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a trigonal non-coplanar geometry to two Sr2+ and one Ca2+ atom. In the third I1- site, I1- is bonded in a 4-coordinate geometry to three Sr2+ and one Ca2+ atom. In the fourth I1- site, I1- is bonded in a distorted trigonal planar geometry to two Sr2+ and one Ca2+ atom. In the fifth I1- site, I1- is bonded in a 2-coordinate geometry to two Sr2+ and one Ca2+ atom. In the sixth I1- site, I1- is bonded in a trigonal non-coplanar geometry to three Sr2+ atoms.},
doi = {10.17188/1298490},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}

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