U.S. Department of EnergyOffice of Scientific and Technical Information
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.
- Publication Date:
- Other Number(s):
- mp-1188807
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Ca-O-Re-Sr; Sr2CaReO6; crystal structure
- OSTI Identifier:
- 1719614
- DOI:
- https://doi.org/10.17188/1719614
Citation Formats
Materials Data on Sr2CaReO6 by Materials Project. United States: N. p., 2019.
Web. doi:10.17188/1719614.
Materials Data on Sr2CaReO6 by Materials Project. United States. doi:https://doi.org/10.17188/1719614
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 04:00:00 UTC 2019
@article{osti_1719614,
title = {Materials Data on Sr2CaReO6 by 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}
}