Materials Data on Na3YN6 by Materials Project
Na3YN6 is Corundum-derived structured and crystallizes in the orthorhombic Fddd space group. The structure is three-dimensional. there are two inequivalent Na1+ sites. In the first Na1+ site, Na1+ is bonded to six N1- atoms to form NaN6 octahedra that share corners with two equivalent YN6 octahedra, corners with four equivalent NaN6 octahedra, edges with two equivalent YN6 octahedra, and edges with four equivalent NaN6 octahedra. The corner-sharing octahedra tilt angles range from 0–13°. There are four shorter (2.61 Å) and two longer (2.68 Å) Na–N bond lengths. In the second Na1+ site, Na1+ is bonded to six N1- atoms to form NaN6 octahedra that share corners with four NaN6 octahedra, edges with three equivalent YN6 octahedra, and edges with four NaN6 octahedra. The corner-sharing octahedra tilt angles range from 7–13°. There are a spread of Na–N bond distances ranging from 2.40–2.60 Å. Y3+ is bonded to six N1- atoms to form YN6 octahedra that share corners with two equivalent NaN6 octahedra and edges with eight NaN6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.30 Å) and two longer (2.37 Å) Y–N bond lengths. There are two inequivalent N1- sites. In the first N1- site, N1- is bonded in a square co-planar geometry to three Na1+ and one Y3+ atom. In the second N1- site, N1- is bonded in a see-saw-like geometry to three Na1+ and one Y3+ atom.
- 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:
- 1675729
- Report Number(s):
- mp-1106331
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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