Materials Data on Ba2YCuO5 by Materials Project
Abstract
Ba2YCuO5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.13 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.34 Å) Y–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.85 Å) and four longer (2.13 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1214594
- 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; Ba2YCuO5; Ba-Cu-O-Y
- OSTI Identifier:
- 1751296
- DOI:
- https://doi.org/10.17188/1751296
Citation Formats
The Materials Project. Materials Data on Ba2YCuO5 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1751296.
The Materials Project. Materials Data on Ba2YCuO5 by Materials Project. United States. doi:https://doi.org/10.17188/1751296
The Materials Project. 2020.
"Materials Data on Ba2YCuO5 by Materials Project". United States. doi:https://doi.org/10.17188/1751296. https://www.osti.gov/servlets/purl/1751296. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1751296,
title = {Materials Data on Ba2YCuO5 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba2YCuO5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Ba2+ is bonded in a distorted q6 geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.91–3.01 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Y–O bond lengths are 2.13 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are two shorter (2.12 Å) and four longer (2.34 Å) Y–O bond lengths. There are two inequivalent Cu3+ sites. In the first Cu3+ site, Cu3+ is bonded to six O2- atoms to form CuO6 octahedra that share corners with two equivalent YO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There is two shorter (1.85 Å) and four longer (2.13 Å) Cu–O bond length. In the second Cu3+ site, Cu3+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.92 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4YCu octahedra. The corner-sharing octahedra tilt angles range from 0–66°. In the second O2- site, O2- is bonded in a distorted linear geometry to four equivalent Ba2+, one Y3+, and one Cu3+ atom. In the third O2- site, O2- is bonded to four equivalent Ba2+, one Y3+, and one Cu3+ atom to form a mixture of distorted face, edge, and corner-sharing OBa4YCu octahedra. The corner-sharing octahedra tilt angles range from 0–66°.},
doi = {10.17188/1751296},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}