Materials Data on Nd2Zr2O7 by Materials Project
Abstract
Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.61 Å) Nd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen ONd4 tetrahedra and edges with six equivalent ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra.
- Authors:
- Publication Date:
- Other Number(s):
- mp-5977
- 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; Nd2Zr2O7; Nd-O-Zr
- OSTI Identifier:
- 1272677
- DOI:
- https://doi.org/10.17188/1272677
Citation Formats
The Materials Project. Materials Data on Nd2Zr2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1272677.
The Materials Project. Materials Data on Nd2Zr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1272677
The Materials Project. 2020.
"Materials Data on Nd2Zr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1272677. https://www.osti.gov/servlets/purl/1272677. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1272677,
title = {Materials Data on Nd2Zr2O7 by Materials Project},
author = {The Materials Project},
abstractNote = {Nd2Zr2O7 crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are two shorter (2.34 Å) and six longer (2.61 Å) Nd–O bond lengths. Zr4+ is bonded to six equivalent O2- atoms to form corner-sharing ZrO6 octahedra. The corner-sharing octahedral tilt angles are 52°. All Zr–O bond lengths are 2.12 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to four equivalent Nd3+ atoms to form ONd4 tetrahedra that share corners with sixteen ONd4 tetrahedra and edges with six equivalent ONd2Zr2 tetrahedra. In the second O2- site, O2- is bonded to two equivalent Nd3+ and two equivalent Zr4+ atoms to form a mixture of distorted edge and corner-sharing ONd2Zr2 tetrahedra.},
doi = {10.17188/1272677},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}