BaBiClO2
This compound is a complex inorganic material belonging to the bismuth oxyhalide family. It is primarily researched for its potential as a photocatalyst in environmental remediation and light-driven chemical processes.
BaBiClO
Overview
Key Properties
Cross-validated computational properties for BaBiClO2, 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.
1.52–3.18 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for BaBiClO2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 3.18 | 0.0000 | -5.920 | 5.92 |
| I4mm (No. 107) | tetragonal | 1.52 | 0.0917 | -5.828 | 5.93 |
| I4mm (No. 107) | — | — | — | — | — |
| Cmcm (No. 63) | — | — | — | — | — |
| — | — | — | — | — | — |
Uses
Applications
Where BaBiClO2 is used.
PhotocatalysisEnvironmental purificationMaterials science research
Reference
Frequently Asked Questions
Common questions about BaBiClO2, answered from cross-validated data.
What is BaBiClO2?
This compound is a complex inorganic material belonging to the bismuth oxyhalide family. It is primarily researched for its potential as a photocatalyst in environmental remediation and light-driven chemical processes.
More questions
What is BaBiClO2 used for?
BaBiClO2 is used in photocatalysis, environmental purification, and materials science research.
What is the band gap of BaBiClO2?
BaBiClO2 has a DFT-computed band gap of 1.52–3.18 eV across 5 reported structures.
Is BaBiClO2 a metal, semiconductor, or insulator?
With a wide band gap up to 3.18 eV it is an insulator / wide-band-gap material.
Is BaBiClO2 thermodynamically stable?
Yes — BaBiClO2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaBiClO2?
The lowest-energy reported polymorph of BaBiClO2 is orthorhombic symmetry, space group Cmcm (No. 63).
What is the density of BaBiClO2?
The computed density of the ground-state structure of BaBiClO2 is 5.92 g/cm³.
How many polymorphs of BaBiClO2 are known?
5 structures of BaBiClO2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does BaBiClO2 contain?
BaBiClO2 contains Ba, Bi, Cl, and O (4 elements).
Where does the data for BaBiClO2 come from?
BaBiClO2 data is cross-referenced from materials_project, jarvis, alexandria.
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).
- alexandria — Data from alexandria.
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