U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Sm4ZrO8 by Materials Project
Abstract
Sm4ZrO8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.52 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sm–O bond distances ranging from 2.19–2.45 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.33 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OSm2Zr2 tetrahedra. In the fourth O2- site, O2- is bondedmore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-1173349
- 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; Sm4ZrO8; O-Sm-Zr
- OSTI Identifier:
- 1729927
- DOI:
- https://doi.org/10.17188/1729927
Citation Formats
The Materials Project. Materials Data on Sm4ZrO8 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1729927.
The Materials Project. Materials Data on Sm4ZrO8 by Materials Project. United States. doi:https://doi.org/10.17188/1729927
The Materials Project. 2020.
"Materials Data on Sm4ZrO8 by Materials Project". United States. doi:https://doi.org/10.17188/1729927. https://www.osti.gov/servlets/purl/1729927. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1729927,
title = {Materials Data on Sm4ZrO8 by Materials Project},
author = {The Materials Project},
abstractNote = {Sm4ZrO8 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sm3+ sites. In the first Sm3+ site, Sm3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Sm–O bond distances ranging from 2.26–2.52 Å. In the second Sm3+ site, Sm3+ is bonded to six O2- atoms to form a mixture of distorted edge and corner-sharing SmO6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Sm–O bond distances ranging from 2.19–2.45 Å. Zr4+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are four shorter (2.26 Å) and four longer (2.33 Å) Zr–O bond lengths. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to four Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the second O2- site, O2- is bonded to four equivalent Sm3+ atoms to form a mixture of edge and corner-sharing OSm4 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form a mixture of edge and corner-sharing OSm2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to two equivalent Sm3+ and two equivalent Zr4+ atoms to form OSm2Zr2 tetrahedra that share corners with fourteen OSm4 tetrahedra and edges with five OSm2Zr2 tetrahedra.},
doi = {10.17188/1729927},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}