U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Pr3RuO7 by Materials Project
Abstract
Pr3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Pr–O bond distances ranging from 2.32–2.58 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.76 Å) Pr–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ru5+ atoms. In the secondmore »
- Publication Date:
- Other Number(s):
- mp-5433
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; O-Pr-Ru; Pr3RuO7; crystal structure
- OSTI Identifier:
- 1266936
- DOI:
- https://doi.org/10.17188/1266936
Citation Formats
Materials Data on Pr3RuO7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1266936.
Materials Data on Pr3RuO7 by Materials Project. United States. doi:https://doi.org/10.17188/1266936
2020.
"Materials Data on Pr3RuO7 by Materials Project". United States. doi:https://doi.org/10.17188/1266936. https://www.osti.gov/servlets/purl/1266936. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1266936,
title = {Materials Data on Pr3RuO7 by Materials Project},
abstractNote = {Pr3RuO7 crystallizes in the orthorhombic Cmcm space group. The structure is three-dimensional. there are two inequivalent Pr3+ sites. In the first Pr3+ site, Pr3+ is bonded to seven O2- atoms to form distorted PrO7 pentagonal bipyramids that share corners with two equivalent RuO6 octahedra, corners with three equivalent PrO7 pentagonal bipyramids, edges with two equivalent RuO6 octahedra, and edges with two equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 34°. There are a spread of Pr–O bond distances ranging from 2.32–2.58 Å. In the second Pr3+ site, Pr3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.41 Å) and four longer (2.76 Å) Pr–O bond lengths. Ru5+ is bonded to six O2- atoms to form RuO6 octahedra that share corners with two equivalent RuO6 octahedra, corners with four equivalent PrO7 pentagonal bipyramids, and edges with four equivalent PrO7 pentagonal bipyramids. The corner-sharing octahedral tilt angles are 35°. There is four shorter (1.98 Å) and two longer (2.01 Å) Ru–O bond length. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two equivalent Pr3+ and two equivalent Ru5+ atoms. In the second O2- site, O2- is bonded to four Pr3+ atoms to form a mixture of corner and edge-sharing OPr4 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to three Pr3+ and one Ru5+ atom.},
doi = {10.17188/1266936},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}