Materials Data on NaDyO2 by Materials Project
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°.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Organization:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Contributing Organization:
- MIT; UC Berkeley; Duke; U Louvain
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- OSTI ID:
- 1290255
- Report Number(s):
- mp-755883
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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