U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ca2YCuO5 by Materials Project
Abstract
Ca2YCuO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.95 Å. Y3+ is bonded to four O2- atoms to form distorted YO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cu–O bond distances ranging from 1.95–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form distorted corner-sharing OCa2Y2 tetrahedra. In the second O2- site, O2- ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mvc-5240
- 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; Ca2YCuO5; Ca-Cu-O-Y
- OSTI Identifier:
- 1321321
- DOI:
- https://doi.org/10.17188/1321321
Citation Formats
The Materials Project. Materials Data on Ca2YCuO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1321321.
The Materials Project. Materials Data on Ca2YCuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1321321
The Materials Project. 2020.
"Materials Data on Ca2YCuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1321321. https://www.osti.gov/servlets/purl/1321321. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1321321,
title = {Materials Data on Ca2YCuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ca2YCuO5 crystallizes in the monoclinic Cc space group. The structure is three-dimensional. there are two inequivalent Ca2+ sites. In the first Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.96 Å. In the second Ca2+ site, Ca2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of Ca–O bond distances ranging from 2.31–2.95 Å. Y3+ is bonded to four O2- atoms to form distorted YO4 tetrahedra that share corners with two equivalent CuO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 34°. There are a spread of Y–O bond distances ranging from 2.13–2.23 Å. Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with four equivalent CuO6 octahedra and corners with two equivalent YO4 tetrahedra. The corner-sharing octahedral tilt angles are 17°. There are a spread of Cu–O bond distances ranging from 1.95–2.11 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to two Ca2+ and two equivalent Y3+ atoms to form distorted corner-sharing OCa2Y2 tetrahedra. In the second O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Y3+, and one Cu3+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three equivalent Ca2+, one Y3+, and one Cu3+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Cu3+ atoms. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to four Ca2+ and two equivalent Cu3+ atoms.},
doi = {10.17188/1321321},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}