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.
- Authors:
- Publication Date:
- Other Number(s):
- mp-1227487
- 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; 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 = {Wed Apr 29 00:00:00 EDT 2020},
month = {Wed Apr 29 00:00:00 EDT 2020}
}