Ba2V2O5
Ba2V2O5 is a metastable semiconducting oxide containing barium and vanadium that is primarily studied for its complex structural behavior.
About Ba2V2O5
Ba2V2O5 is a complex oxide composed of barium, vanadium, and oxygen. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for fundamental solid-state chemistry and materials exploration.
Because it exists in a metastable state, this compound presents unique challenges and opportunities for synthetic control. Its structural diversity, evidenced by numerous reported configurations, suggests a flexible lattice capable of accommodating various coordination environments.
Key Properties
Cross-validated computational properties for Ba2V2O5, 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 Ba2V2O5, 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. |
|---|---|---|---|---|---|
| Cmme (No. 67) | orthorhombic | 0.02 | 0.0818 | -7.873 | 5.59 |
| Pmm2 (No. 25) | orthorhombic | 0.30 | 0.0855 | -7.870 | 5.57 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0883 | -7.867 | 5.57 |
| Pmma (No. 51) | orthorhombic | 0.00 | 0.0960 | -7.859 | 5.58 |
| P1 (No. 1) | triclinic | 0.00 | 0.1410 | -7.814 | 5.65 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 6.18 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.57 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.23 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 5.94 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.97 |
Applications
Where Ba2V2O5 is used.
Frequently Asked Questions
Common questions about Ba2V2O5, answered from cross-validated data.
What is Ba2V2O5?
Ba2V2O5 is a metastable semiconducting oxide containing barium and vanadium that is primarily studied for its complex structural behavior.
What is Ba2V2O5 used for?
What is the band gap of Ba2V2O5?
Is Ba2V2O5 a metal, semiconductor, or insulator?
Is Ba2V2O5 thermodynamically stable?
What is the crystal structure of Ba2V2O5?
What is the density of Ba2V2O5?
How many polymorphs of Ba2V2O5 are known?
What elements does Ba2V2O5 contain?
Where does the data for Ba2V2O5 come from?
How It Compares
As a member of the broader family of barium-vanadium oxides, Ba2V2O5 occupies a distinct niche defined by its specific stoichiometry and metastable nature. While many related oxides are synthesized under equilibrium conditions, this compound highlights the importance of kinetic control in accessing complex semiconducting phases within the transition metal oxide landscape.
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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