U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba4PrY(Cu3O7)2 by Materials Project
Abstract
Ba4PrY(Cu3O7)2 crystallizes in the orthorhombic Cmmm 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 2.78–3.06 Å. In the second 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 2.78–3.08 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.43 Å) Y–O bond lengths. There are five inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.27 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu+2.17+ site, Cu+2.17+ ismore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1228182
- 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; Ba4PrY(Cu3O7)2; Ba-Cu-O-Pr-Y
- OSTI Identifier:
- 1749623
- DOI:
- https://doi.org/10.17188/1749623
Citation Formats
The Materials Project. Materials Data on Ba4PrY(Cu3O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1749623.
The Materials Project. Materials Data on Ba4PrY(Cu3O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1749623
The Materials Project. 2020.
"Materials Data on Ba4PrY(Cu3O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1749623. https://www.osti.gov/servlets/purl/1749623. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1749623,
title = {Materials Data on Ba4PrY(Cu3O7)2 by Materials Project},
author = {The Materials Project},
abstractNote = {Ba4PrY(Cu3O7)2 crystallizes in the orthorhombic Cmmm 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 2.78–3.06 Å. In the second 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 2.78–3.08 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.50 Å) and four longer (2.51 Å) Pr–O bond lengths. Y3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.39 Å) and four longer (2.43 Å) Y–O bond lengths. There are five inequivalent Cu+2.17+ sites. In the first Cu+2.17+ site, Cu+2.17+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.95–2.27 Å. In the second Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the third Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the fourth Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. In the fifth Cu+2.17+ site, Cu+2.17+ is bonded in a square co-planar geometry to four O2- atoms. There is two shorter (1.88 Å) and two longer (1.97 Å) Cu–O bond length. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Ba2+ and two equivalent Cu+2.17+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Ba2+, two equivalent Y3+, and two equivalent Cu+2.17+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu+2.17+ atoms. In the fourth O2- site, O2- is bonded to four Ba2+ and two Cu+2.17+ atoms to form a mixture of distorted corner, edge, and face-sharing OBa4Cu2 octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a 6-coordinate geometry to two Ba2+, one Pr4+, one Y3+, and two equivalent Cu+2.17+ atoms.},
doi = {10.17188/1749623},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}