U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2TiRuO6 by Materials Project
Abstract
Ca2TiRuO6 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 2.35–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Ru–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one Ru4+ atom to form distorted corner-sharing OCa2TiRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ru4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ru4+ atom.
- Publication Date:
- Other Number(s):
- mp-1227718
- 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-Ru-Ti; Ca2TiRuO6; crystal structure
- OSTI Identifier:
- 1723970
- DOI:
- https://doi.org/10.17188/1723970
Citation Formats
Materials Data on Ca2TiRuO6 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1723970.
Materials Data on Ca2TiRuO6 by Materials Project. United States. doi:https://doi.org/10.17188/1723970
2020.
"Materials Data on Ca2TiRuO6 by Materials Project". United States. doi:https://doi.org/10.17188/1723970. https://www.osti.gov/servlets/purl/1723970. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1723970,
title = {Materials Data on Ca2TiRuO6 by Materials Project},
abstractNote = {Ca2TiRuO6 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 2.35–2.71 Å. Ti4+ is bonded to six O2- atoms to form TiO6 octahedra that share corners with six equivalent RuO6 octahedra. The corner-sharing octahedral tilt angles are 27°. There is two shorter (1.97 Å) and four longer (1.98 Å) Ti–O bond length. Ru4+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with six equivalent TiO6 octahedra. The corner-sharing octahedral tilt angles are 27°. All Ru–O bond lengths are 2.01 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ca2+, one Ti4+, and one Ru4+ atom to form distorted corner-sharing OCa2TiRu tetrahedra. In the second O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ru4+ atom. In the third O2- site, O2- is bonded in a 5-coordinate geometry to three equivalent Ca2+, one Ti4+, and one Ru4+ atom.},
doi = {10.17188/1723970},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}