Materials Data on Na(CuO)2 by Materials Project
NaCu2O2 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. Na1+ is bonded to five O2- atoms to form distorted edge-sharing NaO5 square pyramids. There are two shorter (2.32 Å) and three longer (2.39 Å) Na–O bond lengths. There are two inequivalent Cu+1.50+ sites. In the first Cu+1.50+ site, Cu+1.50+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (1.99 Å) and two longer (2.02 Å) Cu–O bond lengths. In the second Cu+1.50+ site, Cu+1.50+ is bonded in a linear geometry to two O2- atoms. There is one shorter (1.85 Å) and one longer (1.87 Å) Cu–O bond length. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Na1+ and three Cu+1.50+ atoms to form ONa3Cu3 octahedra that share corners with seven equivalent ONa2Cu3 square pyramids, edges with four equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. In the second O2- site, O2- is bonded to two equivalent Na1+ and three Cu+1.50+ atoms to form ONa2Cu3 square pyramids that share corners with seven equivalent ONa3Cu3 octahedra, edges with two equivalent ONa3Cu3 octahedra, and edges with two equivalent ONa2Cu3 square pyramids. The corner-sharing octahedra tilt angles range from 0–76°.
- 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:
- 1262255
- Report Number(s):
- mp-505090
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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