BaLi2NiO3
BaLi2NiO3 is a semiconducting, metastable layered oxide containing barium, lithium, nickel, and oxygen used in materials science research.
About BaLi2NiO3
BaLi2NiO3 is a complex layered lithium transition-metal oxide characterized by its semiconducting electronic structure. As a metastable phase, it represents a specialized configuration within the broader family of lithium-based oxides, offering unique structural pathways for ion mobility and redox activity.
This material is primarily utilized in academic and industrial research focused on next-generation energy storage systems. Its distinct elemental composition, incorporating barium, lithium, nickel, and oxygen, makes it a subject of interest for those studying the stability and performance of layered oxide frameworks.
Key Properties
Cross-validated computational properties for BaLi2NiO3, aggregated across 3 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
Reported Structures
Lowest-energy structures reported for BaLi2NiO3, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.30 | 0.0836 | -5.721 | 4.33 |
| P21/c (No. 14) | monoclinic | 2.35 | 0.1140 | -5.690 | 4.33 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.33 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.58 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 4.50 |
| Pnma (No. 62) | — | — | — | — | — |
Applications
Where BaLi2NiO3 is used.
Frequently Asked Questions
Common questions about BaLi2NiO3, answered from cross-validated data.
What is BaLi2NiO3?
BaLi2NiO3 is a semiconducting, metastable layered oxide containing barium, lithium, nickel, and oxygen used in materials science research.
What is BaLi2NiO3 used for?
What is the band gap of BaLi2NiO3?
Is BaLi2NiO3 a metal, semiconductor, or insulator?
Is BaLi2NiO3 thermodynamically stable?
What is the crystal structure of BaLi2NiO3?
What is the density of BaLi2NiO3?
How many polymorphs of BaLi2NiO3 are known?
What elements does BaLi2NiO3 contain?
Where does the data for BaLi2NiO3 come from?
How It Compares
Within the layered lithium transition-metal oxides class.
Within the diverse class of layered lithium transition-metal oxides, BaLi2NiO3 occupies a distinct niche compared to more common, highly stable materials like LiCoO2 or LiNiO2. While many of its siblings are widely deployed in commercial batteries, BaLi2NiO3 is recognized for its metastable nature, which differentiates its structural behavior and potential applications from the more conventional, thermodynamically robust members of the group.
Related Compounds
Other Layered Lithium Transition-Metal Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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