U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NdHoZr2O7 by Materials Project
Abstract
HoNdZr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.58 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six 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. In the second Zr4+ site, Zr4+ is bonded to six 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Nd3+ atoms to form ONd2Ho2 tetrahedra that share corners with sixteen ONd2Ho2 tetrahedra and edges with six 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 corner and edge-sharing ONd2Zr2 tetrahedra. In the thirdmore »
- Publication Date:
- Other Number(s):
- mp-1220088
- 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; Ho-Nd-O-Zr; NdHoZr2O7; crystal structure
- OSTI Identifier:
- 1729080
- DOI:
- https://doi.org/10.17188/1729080
Citation Formats
Materials Data on NdHoZr2O7 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1729080.
Materials Data on NdHoZr2O7 by Materials Project. United States. doi:https://doi.org/10.17188/1729080
2020.
"Materials Data on NdHoZr2O7 by Materials Project". United States. doi:https://doi.org/10.17188/1729080. https://www.osti.gov/servlets/purl/1729080. Pub date:Sat May 02 04:00:00 UTC 2020
@article{osti_1729080,
title = {Materials Data on NdHoZr2O7 by Materials Project},
abstractNote = {HoNdZr2O7 crystallizes in the orthorhombic Imma space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight O2- atoms. There are a spread of Ho–O bond distances ranging from 2.26–2.57 Å. Nd3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of Nd–O bond distances ranging from 2.37–2.58 Å. There are two inequivalent Zr4+ sites. In the first Zr4+ site, Zr4+ is bonded to six 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. In the second Zr4+ site, Zr4+ is bonded to six 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 four inequivalent O2- sites. In the first O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Nd3+ atoms to form ONd2Ho2 tetrahedra that share corners with sixteen ONd2Ho2 tetrahedra and edges with six 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 corner and edge-sharing ONd2Zr2 tetrahedra. In the third O2- site, O2- is bonded to two equivalent Ho3+ and two equivalent Zr4+ atoms to form a mixture of distorted corner and edge-sharing OHo2Zr2 tetrahedra. In the fourth O2- site, O2- is bonded to one Ho3+, one Nd3+, and two Zr4+ atoms to form a mixture of distorted corner and edge-sharing ONdHoZr2 tetrahedra.},
doi = {10.17188/1729080},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}