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Title: Materials Data on Ca2MgReO6 by Materials Project

Abstract

Ca2MgReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Re–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Re6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Re6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mg2+, and one Re6+ atom to form distorted corner-sharing OCa2MgRe tetrahedra.

Publication Date:
Other Number(s):
mp-1227487
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; Ca2MgReO6; Ca-Mg-O-Re
OSTI Identifier:
1749474
DOI:
https://doi.org/10.17188/1749474

Citation Formats

The Materials Project. Materials Data on Ca2MgReO6 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1749474.
The Materials Project. Materials Data on Ca2MgReO6 by Materials Project. United States. doi:https://doi.org/10.17188/1749474
The Materials Project. 2020. "Materials Data on Ca2MgReO6 by Materials Project". United States. doi:https://doi.org/10.17188/1749474. https://www.osti.gov/servlets/purl/1749474. Pub date:Wed Apr 29 00:00:00 EDT 2020
@article{osti_1749474,
title = {Materials Data on Ca2MgReO6 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2MgReO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.34–2.72 Å. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six equivalent ReO6 octahedra. The corner-sharing octahedral tilt angles are 29°. There are a spread of Mg–O bond distances ranging from 2.06–2.10 Å. Re6+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with six equivalent MgO6 octahedra. The corner-sharing octahedral tilt angles are 29°. All Re–O bond lengths are 1.94 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Re6+ atom. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Mg2+, and one Re6+ atom. In the third O2- site, O2- is bonded to two equivalent Ca2+, one Mg2+, and one Re6+ atom to form distorted corner-sharing OCa2MgRe tetrahedra.},
doi = {10.17188/1749474},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}