Materials Data on Pr2CuO4 by Materials Project
Abstract
Pr2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.75 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OPr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Cu2+ atom.
- Authors:
- Publication Date:
- Other Number(s):
- mp-10498
- 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; Pr2CuO4; Cu-O-Pr
- OSTI Identifier:
- 1187160
- DOI:
- https://doi.org/10.17188/1187160
Citation Formats
The Materials Project. Materials Data on Pr2CuO4 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1187160.
The Materials Project. Materials Data on Pr2CuO4 by Materials Project. United States. doi:https://doi.org/10.17188/1187160
The Materials Project. 2020.
"Materials Data on Pr2CuO4 by Materials Project". United States. doi:https://doi.org/10.17188/1187160. https://www.osti.gov/servlets/purl/1187160. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1187160,
title = {Materials Data on Pr2CuO4 by Materials Project},
author = {The Materials Project},
abstractNote = {Pr2CuO4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Pr3+ is bonded in a 1-coordinate geometry to nine O2- atoms. There are a spread of Pr–O bond distances ranging from 2.33–2.75 Å. Cu2+ is bonded to six O2- atoms to form corner-sharing CuO6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (1.89 Å) and two longer (2.41 Å) Cu–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Pr3+ and two equivalent Cu2+ atoms to form a mixture of distorted edge, face, and corner-sharing OPr4Cu2 octahedra. The corner-sharing octahedral tilt angles are 0°. In the second O2- site, O2- is bonded in a 6-coordinate geometry to five equivalent Pr3+ and one Cu2+ atom.},
doi = {10.17188/1187160},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Wed Jul 15 00:00:00 EDT 2020},
month = {Wed Jul 15 00:00:00 EDT 2020}
}