NaNiO2 Cathode Structural Evolution During Desodiation

2.1 KB of structural data for phases formed during the electrochemical desodiation of NaNiO2, a cathode material with a theoretical capacity of 235.8 mAh.g–1. The dataset, authored by James M. A. Steele and last updated in May 2026, contains structural solutions derived from Rietveld refinement against synchrotron X-ray and neutron powder diffraction data.

Use Cases

• Modeling cation and vacancy ordering patterns based on the reported structural solutions for P″3-Na1/2NiO2, O″3-Na2/5NiO2, and O‴3-Na1/3NiO2 phases.
• Analyzing the second-order behavior of the O″3-Na2/5NiO2 → O‴3-Na1/3NiO2 phase transition mentioned in the description.
• Validating computational models of electrochemical cycling against the reported *operando* synchrotron X-ray diffraction data.
• Informing rational doping strategies designed to disrupt degradation-inducing phase transitions in Na-ion and Li-ion cathodes.

Strengths

• Contains structural solutions for previously unsolved phases (P″3-Na1/2NiO2, O″3-Na2/5NiO2, O‴3-Na1/3NiO2).
• Data is derived from high-resolution synchrotron X-ray diffraction (SXRD) and neutron powder diffraction (NPD).
• Includes insights from *operando* SXRD data identifying a transient P‴3 phase and a solid-solution phase.

Limitations

• The dataset is very small (2.1 KB), indicating limited scope or highly summarized results.
• Column-level documentation is absent; field semantics must be inferred after download.
• Row count is unknown, which may limit suitability assessment.

Provenance

Source

figshare

Collection Method

Rietveld refinement against high-resolution synchrotron X-ray diffraction (SXRD) and neutron powder diffraction (NPD) data.

Freshness

Last updated 2026-05-21 09:25:14; freshness should be verified.