U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Ba2Pr(CuO2)4 by Materials Project
Abstract
PrBa2Cu4O8 crystallizes in the orthorhombic Cmmm 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 2.80–3.00 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Pr–O bond lengths are 2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the fourth O2-more »
- Authors:
- Publication Date:
- Other Number(s):
- mp-6779
- 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; Ba2Pr(CuO2)4; Ba-Cu-O-Pr
- OSTI Identifier:
- 1283406
- DOI:
- https://doi.org/10.17188/1283406
Citation Formats
The Materials Project. Materials Data on Ba2Pr(CuO2)4 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1283406.
The Materials Project. Materials Data on Ba2Pr(CuO2)4 by Materials Project. United States. doi:https://doi.org/10.17188/1283406
The Materials Project. 2017.
"Materials Data on Ba2Pr(CuO2)4 by Materials Project". United States. doi:https://doi.org/10.17188/1283406. https://www.osti.gov/servlets/purl/1283406. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1283406,
title = {Materials Data on Ba2Pr(CuO2)4 by Materials Project},
author = {The Materials Project},
abstractNote = {PrBa2Cu4O8 crystallizes in the orthorhombic Cmmm 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 2.80–3.00 Å. Pr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. All Pr–O bond lengths are 2.51 Å. There are two inequivalent Cu2+ sites. In the first Cu2+ site, Cu2+ is bonded to five O2- atoms to form corner-sharing CuO5 square pyramids. There are a spread of Cu–O bond distances ranging from 1.98–2.24 Å. In the second Cu2+ site, Cu2+ is bonded in a square co-planar geometry to four O2- atoms. There are a spread of Cu–O bond distances ranging from 1.84–1.97 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted T-shaped geometry to two equivalent Ba2+ and three equivalent Cu2+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the third O2- site, O2- is bonded in a 6-coordinate geometry to two equivalent Ba2+, two equivalent Pr4+, and two equivalent Cu2+ atoms. In the fourth O2- site, O2- is bonded to four equivalent Ba2+ and two Cu2+ atoms to form a mixture of distorted corner and edge-sharing OBa4Cu2 octahedra. The corner-sharing octahedral tilt angles are 11°.},
doi = {10.17188/1283406},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed May 10 00:00:00 EDT 2017},
month = {Wed May 10 00:00:00 EDT 2017}
}