U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sm2Zr2O7 by Materials Project
Abstract
Sm2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.57 Å) Sm–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with six equivalent OSm2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra.
- Publication Date:
- Other Number(s):
- mp-4408
- 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-Sm-Zr; Sm2Zr2O7; crystal structure
- OSTI Identifier:
- 1208131
- DOI:
- https://doi.org/10.17188/1208131
Citation Formats
Materials Data on Sm2Zr2O7 by Materials Project. United States: N. p., 2017.
Web. doi:10.17188/1208131.
Materials Data on Sm2Zr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1208131
2017.
"Materials Data on Sm2Zr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1208131. https://www.osti.gov/servlets/purl/1208131. Pub date:Wed May 10 00:00:00 EDT 2017
@article{osti_1208131,
title = {Materials Data on Sm2Zr2O7 by Materials Project},
abstractNote = {Sm2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Sm3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.32 Å) and six longer (2.57 Å) Sm–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 53°. All Zr–O bond lengths are 2.11 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Sm3+ atoms to form OSm4 tetrahedra that share corners with sixteen OSm4 tetrahedra and edges with six equivalent OSm2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing OSm2Zr2 tetrahedra.},
doi = {10.17188/1208131},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {5}
}