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Title: Materials Data on SrCa2I6 by Materials Project

Abstract

SrCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent CaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one CaI6 octahedra, and edges with two equivalent CaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Sr–I bond distances ranging from 3.20–3.38 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with two equivalent SrI6 octahedra, corners with four equivalent CaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 29–70°. There are a spread of Ca–I bond distances ranging from 3.14–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with four equivalent SrI6 octahedra, corners with four equivalent CaI6 pentagonal pyramids, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles rangemore » from 38–63°. There are a spread of Ca–I bond distances ranging from 3.17–3.27 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the sixth I1- site, I1- is bonded in a T-shaped geometry to one Sr2+ and two Ca2+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-771568
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; SrCa2I6; Ca-I-Sr
OSTI Identifier:
1300660
DOI:
https://doi.org/10.17188/1300660

Citation Formats

The Materials Project. Materials Data on SrCa2I6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1300660.
The Materials Project. Materials Data on SrCa2I6 by Materials Project. United States. doi:https://doi.org/10.17188/1300660
The Materials Project. 2020. "Materials Data on SrCa2I6 by Materials Project". United States. doi:https://doi.org/10.17188/1300660. https://www.osti.gov/servlets/purl/1300660. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1300660,
title = {Materials Data on SrCa2I6 by Materials Project},
author = {The Materials Project},
abstractNote = {SrCa2I6 is beta Vanadium nitride-derived structured and crystallizes in the orthorhombic P2_12_12_1 space group. The structure is three-dimensional. Sr2+ is bonded to six I1- atoms to form SrI6 octahedra that share corners with four equivalent CaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, an edgeedge with one CaI6 octahedra, and edges with two equivalent CaI6 pentagonal pyramids. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Sr–I bond distances ranging from 3.20–3.38 Å. There are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded to six I1- atoms to form distorted CaI6 pentagonal pyramids that share corners with two equivalent SrI6 octahedra, corners with four equivalent CaI6 octahedra, corners with two equivalent CaI6 pentagonal pyramids, and edges with two equivalent SrI6 octahedra. The corner-sharing octahedra tilt angles range from 29–70°. There are a spread of Ca–I bond distances ranging from 3.14–3.29 Å. In the second Ca2+ site, Ca2+ is bonded to six I1- atoms to form CaI6 octahedra that share corners with two equivalent CaI6 octahedra, corners with four equivalent SrI6 octahedra, corners with four equivalent CaI6 pentagonal pyramids, and an edgeedge with one SrI6 octahedra. The corner-sharing octahedra tilt angles range from 38–63°. There are a spread of Ca–I bond distances ranging from 3.17–3.27 Å. There are six inequivalent I1- sites. In the first I1- site, I1- is bonded in a trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the second I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two Ca2+ atoms. In the third I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Ca2+ atoms. In the fourth I1- site, I1- is bonded in a distorted T-shaped geometry to one Sr2+ and two Ca2+ atoms. In the fifth I1- site, I1- is bonded in a distorted trigonal planar geometry to one Sr2+ and two equivalent Ca2+ atoms. In the sixth I1- site, I1- is bonded in a T-shaped geometry to one Sr2+ and two Ca2+ atoms.},
doi = {10.17188/1300660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}