U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on NaDyO2 by Materials Project
Abstract
NaDyO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.33 Å) and two longer (2.89 Å) Na–O bond lengths. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent DyO6 octahedra, edges with four equivalent DyO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.30 Å) and four longer (2.33 Å) Dy–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.33 Å) and one longer (2.89 Å) O–Na bond lengths. In the second O2- site, O2- is bonded to three equivalentmore »
- Publication Date:
- Other Number(s):
- mp-755883
- 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; Dy-Na-O; NaDyO2; crystal structure
- OSTI Identifier:
- 1290255
- DOI:
- https://doi.org/10.17188/1290255
Citation Formats
Materials Data on NaDyO2 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1290255.
Materials Data on NaDyO2 by Materials Project. United States. doi:https://doi.org/10.17188/1290255
2020.
"Materials Data on NaDyO2 by Materials Project". United States. doi:https://doi.org/10.17188/1290255. https://www.osti.gov/servlets/purl/1290255. Pub date:Thu Jul 23 04:00:00 UTC 2020
@article{osti_1290255,
title = {Materials Data on NaDyO2 by Materials Project},
abstractNote = {NaDyO2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Na1+ is bonded to six O2- atoms to form distorted NaO6 octahedra that share corners with two equivalent DyO6 octahedra, corners with four equivalent NaO6 octahedra, edges with four equivalent NaO6 octahedra, and edges with eight equivalent DyO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are four shorter (2.33 Å) and two longer (2.89 Å) Na–O bond lengths. Dy3+ is bonded to six O2- atoms to form DyO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four equivalent DyO6 octahedra, edges with four equivalent DyO6 octahedra, and edges with eight equivalent NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.30 Å) and four longer (2.33 Å) Dy–O bond lengths. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are two shorter (2.33 Å) and one longer (2.89 Å) O–Na bond lengths. In the second O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. In the third O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are one shorter (2.30 Å) and two longer (2.33 Å) O–Dy bond lengths. In the fourth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°. There are one shorter (2.30 Å) and two longer (2.33 Å) O–Dy bond lengths. In the fifth O2- site, O2- is bonded to three equivalent Na1+ and three equivalent Dy3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Dy3 octahedra. The corner-sharing octahedra tilt angles range from 0–15°.},
doi = {10.17188/1290255},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}