Materials Data on NaYO2 by Materials Project
NaYO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four YO6 octahedra, edges with five NaO6 octahedra, and edges with seven YO6 octahedra. The corner-sharing octahedra tilt angles range from 0–14°. There are a spread of Na–O bond distances ranging from 2.41–2.74 Å. In the second Na1+ site, Na1+ is bonded to six O2- atoms to form NaO6 octahedra that share corners with two equivalent NaO6 octahedra, corners with four YO6 octahedra, edges with five NaO6 octahedra, and edges with seven YO6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Na–O bond distances ranging from 2.43–2.75 Å. There are two inequivalent Y3+ sites. In the first Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four NaO6 octahedra, edges with five YO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 7–14°. There are a spread of Y–O bond distances ranging from 2.30–2.33 Å. In the second Y3+ site, Y3+ is bonded to six O2- atoms to form YO6 octahedra that share corners with two equivalent YO6 octahedra, corners with four NaO6 octahedra, edges with five YO6 octahedra, and edges with seven NaO6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.31 Å) and two longer (2.32 Å) Y–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three Na1+ and three Y3+ atoms to form a mixture of distorted edge and corner-sharing ONa3Y3 octahedra. The corner-sharing octahedra tilt angles range from 2–12°. In the second O2- site, O2- is bonded to three Na1+ and three Y3+ atoms to form a mixture of edge and corner-sharing ONa3Y3 octahedra. The corner-sharing octahedra tilt angles range from 3–12°.
- 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:
- 1205316
- Report Number(s):
- mp-30980
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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