U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Y(CuO2)3 by Materials Project
Abstract
YBa2Cu3O6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.76 Å) and two longer (3.19 Å) Ba–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.50 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.09 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are six inequivalent O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1021507
- 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; Ba2Y(CuO2)3; Ba-Cu-O-Y
- OSTI Identifier:
- 1351480
- DOI:
- https://doi.org/10.17188/1351480
Citation Formats
The Materials Project. Materials Data on Ba2Y(CuO2)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1351480.
The Materials Project. Materials Data on Ba2Y(CuO2)3 by Materials Project. United States. doi:https://doi.org/10.17188/1351480
The Materials Project. 2020.
"Materials Data on Ba2Y(CuO2)3 by Materials Project". United States. doi:https://doi.org/10.17188/1351480. https://www.osti.gov/servlets/purl/1351480. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1351480,
title = {Materials Data on Ba2Y(CuO2)3 by Materials Project},
author = {The Materials Project},
abstractNote = {YBa2Cu3O6 crystallizes in the orthorhombic Pmm2 space group. The structure is three-dimensional. there are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.76–3.26 Å. In the second Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are six shorter (2.76 Å) and two longer (3.19 Å) Ba–O bond lengths. Y3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Y–O bond distances ranging from 2.21–2.50 Å. There are three inequivalent Cu+1.67+ sites. In the first Cu+1.67+ site, Cu+1.67+ is bonded to five O2- atoms to form corner-sharing CuO5 trigonal bipyramids. There are a spread of Cu–O bond distances ranging from 1.96–2.32 Å. In the second Cu+1.67+ site, Cu+1.67+ is bonded in a distorted T-shaped geometry to three O2- atoms. There are two shorter (1.99 Å) and one longer (2.09 Å) Cu–O bond lengths. In the third Cu+1.67+ site, Cu+1.67+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.91–1.98 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 1–65°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fourth O2- site, O2- is bonded in a distorted see-saw-like geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+1.67+ atoms. In the fifth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–65°. In the sixth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu+1.67+ atoms to form a mixture of distorted face, edge, and corner-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–60°.},
doi = {10.17188/1351480},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 22 00:00:00 EDT 2020},
month = {Wed Jul 22 00:00:00 EDT 2020}
}