BaO6
BaO6 is a metastable, semimetallic compound of barium and oxygen that exhibits complex structural behavior.
About BaO6
BaO6 is a complex inorganic compound composed of barium and oxygen. It is characterized by a near-zero-gap electronic structure, placing it in the semimetallic regime, which distinguishes it from typical insulating barium oxides. Its metastable nature suggests a unique structural landscape, supported by multiple reported configurations across various databases.
Because it exists in a metastable state, this compound represents a fascinating subject for high-pressure research and materials synthesis. Its electronic properties make it a candidate for studies involving unconventional bonding and electronic transitions, providing insight into how oxygen-rich environments influence the behavior of heavy alkaline earth metals.
Key Properties
Cross-validated computational properties for BaO6, 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 BaO6, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.02 | 0.0395 | -5.413 | 3.40 |
| C2/c (No. 15) | monoclinic | 0.05 | 0.0395 | -5.413 | 3.22 |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0435 | -5.409 | 3.25 |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0625 | -5.390 | 3.08 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.22 |
| C2/c (No. 15) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.37 |
| C2/c (No. 15) | Monoclinic | — | — | — | 3.25 |
Applications
Where BaO6 is used.
Frequently Asked Questions
Common questions about BaO6, answered from cross-validated data.
What is BaO6?
BaO6 is a metastable, semimetallic compound of barium and oxygen that exhibits complex structural behavior.
What is BaO6 used for?
What is the band gap of BaO6?
Is BaO6 a metal, semiconductor, or insulator?
Is BaO6 thermodynamically stable?
What is the crystal structure of BaO6?
What is the density of BaO6?
How many polymorphs of BaO6 are known?
What elements does BaO6 contain?
Where does the data for BaO6 come from?
How It Compares
As a metastable, semimetallic phase within the barium-oxygen system, BaO6 occupies a specialized niche distinct from the more common, thermodynamically stable binary oxides. It serves as a prime example of the structural diversity possible in oxygen-rich compounds, where the electronic character is tuned by the specific coordination environment of the barium cation.
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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