Bi2MoO6
Bismuth molybdate · Aurivillius phase bismuth molybdate
Bi2MoO6 is a stable, semiconducting bismuth molybdate oxide frequently employed as a functional photocatalyst and oxidation catalyst.
About Bismuth molybdate
Bi2MoO6 is a robust, thermodynamically stable compound that sits firmly on the convex hull of its constituent elements. As a semiconducting material, it has garnered significant attention for its structural versatility and its ability to facilitate complex chemical transformations under light irradiation.
This material is widely utilized in the fields of environmental remediation and selective oxidation. Its electronic properties make it a prime candidate for developing efficient photocatalysts capable of breaking down pollutants or driving hydrogen evolution reactions.
Key Properties
Cross-validated computational properties for Bismuth molybdate, aggregated across 4 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Bi2MoO6. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for Bi2MoO6, 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. |
|---|---|---|---|---|---|
| Pca21 (No. 29) | orthorhombic | 2.13 | 0.0000 | -7.226 | 8.14 |
| P21/c (No. 14) | monoclinic | 2.59 | 0.0043 | -7.221 | 7.17 |
| Pbca (No. 61) | orthorhombic | 0.28 | 0.0442 | -7.181 | 8.16 |
| Cmce (No. 64) | orthorhombic | 0.52 | 0.0462 | -7.179 | 8.05 |
| Cmce (No. 64) | — | — | — | — | — |
| Cmce (No. 64) | Orthorhombic | — | — | — | 8.35 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 8.89 |
| Cmce (No. 64) | Orthorhombic | — | — | — | 8.05 |
| No. 0 | unknown | — | — | — | 2.07 |
| Cmce (No. 64) | — | — | — | — | — |
| Cmce (No. 64) | — | — | — | — | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting Bi2MoO6.
Applications
Where Bismuth molybdate is used.
Frequently Asked Questions
Common questions about Bismuth molybdate, answered from cross-validated data.
What is Bi2MoO6?
Bi2MoO6 is a stable, semiconducting bismuth molybdate oxide frequently employed as a functional photocatalyst and oxidation catalyst.
What is Bi2MoO6 used for?
What is the band gap of Bi2MoO6?
Is Bi2MoO6 a metal, semiconductor, or insulator?
Is Bi2MoO6 thermodynamically stable?
What is the crystal structure of Bi2MoO6?
What is the density of Bi2MoO6?
How many polymorphs of Bi2MoO6 are known?
How is Bi2MoO6 synthesized?
What elements does Bi2MoO6 contain?
Where does the data for Bi2MoO6 come from?
How It Compares
As a prominent member of the bismuth molybdate family, Bi2MoO6 serves as a foundational reference point for studying layered oxide structures. It is distinguished by its high thermodynamic stability compared to other potential phases in the system, making it the most reliable choice for practical catalytic applications.
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.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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