BaNa2O2
This compound is a mixed-metal oxide containing barium and sodium. It is primarily studied in solid-state chemistry research as a precursor or intermediate in the synthesis of more complex ceramic materials.
BaNaO
Overview
Key Properties
Cross-validated computational properties for BaNa2O2, 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.
1.52–1.95 eV
Range across DFT structures
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.
0.062 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaNa2O2, 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. |
|---|---|---|---|---|---|
| Cmc21 (No. 36) | orthorhombic | 1.52 | 0.0616 | -4.823 | 3.62 |
| P21/c (No. 14) | monoclinic | 1.95 | 0.0890 | -4.796 | 3.69 |
| Cmc21 (No. 36) | — | — | — | — | — |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.62 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.79 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 3.81 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.69 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.84 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.86 |
Uses
Applications
Where BaNa2O2 is used.
Solid-state chemical researchMaterials science synthesis
Reference
Frequently Asked Questions
Common questions about BaNa2O2, answered from cross-validated data.
What is BaNa2O2?
This compound is a mixed-metal oxide containing barium and sodium. It is primarily studied in solid-state chemistry research as a precursor or intermediate in the synthesis of more complex ceramic materials.
More questions
What is BaNa2O2 used for?
BaNa2O2 is used in solid-state chemical research and materials science synthesis.
What is the band gap of BaNa2O2?
BaNa2O2 has a DFT-computed band gap of 1.52–1.95 eV across 9 reported structures.
Is BaNa2O2 a metal, semiconductor, or insulator?
With a band gap up to 1.95 eV it is a semiconductor.
Is BaNa2O2 thermodynamically stable?
BaNa2O2 has a lowest energy above hull of 0.062 eV/atom (metastable).
What is the crystal structure of BaNa2O2?
The lowest-energy reported polymorph of BaNa2O2 is orthorhombic symmetry, space group Cmc21 (No. 36).
What is the density of BaNa2O2?
The computed density of the ground-state structure of BaNa2O2 is 3.62 g/cm³.
How many polymorphs of BaNa2O2 are known?
9 structures of BaNa2O2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does BaNa2O2 contain?
BaNa2O2 contains Ba, Na, and O (3 elements).
Where does the data for BaNa2O2 come from?
BaNa2O2 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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