Materials Data on Ba2Na(CuO2)3 by Materials Project
NaBa2(CuO2)3 crystallizes in the orthorhombic Fmmm space group. The structure is three-dimensional. Na1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are four shorter (2.43 Å) and two longer (2.48 Å) Na–O bond lengths. There are two inequivalent Ba2+ sites. In the first Ba2+ site, Ba2+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are four shorter (2.77 Å) and four longer (2.82 Å) Ba–O bond lengths. In the second Ba2+ site, Ba2+ is bonded in a 10-coordinate geometry to ten O2- atoms. There are a spread of Ba–O bond distances ranging from 2.84–3.18 Å. There are two inequivalent Cu+2.33+ sites. In the first Cu+2.33+ site, Cu+2.33+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There is two shorter (1.95 Å) and two longer (1.96 Å) Cu–O bond length. In the second Cu+2.33+ site, Cu+2.33+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Cu–O bond lengths are 1.87 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+, and two Cu+2.33+ atoms. In the second O2- site, O2- is bonded in a 6-coordinate geometry to one Na1+, three Ba2+, and two equivalent Cu+2.33+ atoms.
- 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:
- 1280900
- Report Number(s):
- mp-6496
- Resource Relation:
- Related Information: https://materialsproject.org/citing
- Country of Publication:
- United States
- Language:
- English
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