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Title: Materials Data on Sr2CaReO6 by Materials Project

Abstract

Sr2CaReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.93 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are four shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is four shorter (1.94 Å) and two longer (1.95 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Re6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Re6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Re6+ atom.

Authors:
Publication Date:
Other Number(s):
mp-1188807
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; Sr2CaReO6; Ca-O-Re-Sr
OSTI Identifier:
1719614
DOI:
https://doi.org/10.17188/1719614

Citation Formats

The Materials Project. Materials Data on Sr2CaReO6 by Materials Project. United States: N. p., 2019. Web. doi:10.17188/1719614.
The Materials Project. Materials Data on Sr2CaReO6 by Materials Project. United States. doi:https://doi.org/10.17188/1719614
The Materials Project. 2019. "Materials Data on Sr2CaReO6 by Materials Project". United States. doi:https://doi.org/10.17188/1719614. https://www.osti.gov/servlets/purl/1719614. Pub date:Fri Jan 11 00:00:00 EST 2019
@article{osti_1719614,
title = {Materials Data on Sr2CaReO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Sr2CaReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Sr2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Sr–O bond distances ranging from 2.52–2.93 Å. Ca2+ is bonded to six O2- atoms to form CaO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There are four shorter (2.31 Å) and two longer (2.32 Å) Ca–O bond lengths. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent CaO6 octahedra. The corner-sharing octahedra tilt angles range from 26–28°. There is four shorter (1.94 Å) and two longer (1.95 Å) Re–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Re6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Sr2+, one Ca2+, and one Re6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Sr2+, one Ca2+, and one Re6+ atom.},
doi = {10.17188/1719614},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2019},
month = {1}
}