U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Y3Bi(Ru2O7)2 by Materials Project
Abstract
Y3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.21 Å) and six longer (2.49 Å) Y–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ru–O bond lengths are 2.02 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ru–O bond lengths are 2.01 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.51 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OY3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OY2Ru2 tetrahedra. In the third O2- site, O2-more »
- Publication Date:
- Other Number(s):
- mp-1216097
- 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; Bi-O-Ru-Y; Y3Bi(Ru2O7)2; crystal structure
- OSTI Identifier:
- 1712030
- DOI:
- https://doi.org/10.17188/1712030
Citation Formats
Materials Data on Y3Bi(Ru2O7)2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1712030.
Materials Data on Y3Bi(Ru2O7)2 by Materials Project. United States. doi:https://doi.org/10.17188/1712030
2020.
"Materials Data on Y3Bi(Ru2O7)2 by Materials Project". United States. doi:https://doi.org/10.17188/1712030. https://www.osti.gov/servlets/purl/1712030. Pub date:Fri Jun 05 00:00:00 EDT 2020
@article{osti_1712030,
title = {Materials Data on Y3Bi(Ru2O7)2 by Materials Project},
abstractNote = {Y3Bi(Ru2O7)2 crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Y3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are two shorter (2.21 Å) and six longer (2.49 Å) Y–O bond lengths. There are two inequivalent Ru4+ sites. In the first Ru4+ site, Ru4+ is bonded to six equivalent O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedral tilt angles are 51°. All Ru–O bond lengths are 2.02 Å. In the second Ru4+ site, Ru4+ is bonded to six O2- atoms to form corner-sharing RuO6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. All Ru–O bond lengths are 2.01 Å. Bi3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.30 Å) and six longer (2.51 Å) Bi–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Y3+ and one Bi3+ atom to form a mixture of edge and corner-sharing OY3Bi tetrahedra. In the second O2- site, O2- is bonded to two equivalent Y3+ and two Ru4+ atoms to form a mixture of distorted edge and corner-sharing OY2Ru2 tetrahedra. In the third O2- site, O2- is bonded in a 4-coordinate geometry to one Y3+, two equivalent Ru4+, and one Bi3+ atom.},
doi = {10.17188/1712030},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {6}
}