LiClO
LiClO has a DFT band gap of Metallic / not reported across 16 reported structures in 10 space groups; its lowest-energy polymorph is Triclinic (P-1 (No. 2)). Cross-validated across 3 computational databases.
At a glance
Key Properties
Cross-validated computational properties for LiClO, 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.
Metallic / not reported
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.
—
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.
Not assessed
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
16
3 databases, 10 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiClO, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | Triclinic | — | — | — | 2.36 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.27 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.06 |
| Pm (No. 6) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P-6m2 (No. 187) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 0.42 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 2.73 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 2.63 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 2.37 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.06 |
| C2 (No. 5) | Monoclinic | — | — | — | 2.15 |
Reference
Frequently Asked Questions
Common questions about LiClO, answered from cross-validated data.
What is the band gap of LiClO?
LiClO is computed to be metallic (no band gap) in the reported DFT structures.
More questions
Is LiClO a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
What is the crystal structure of LiClO?
The lowest-energy reported polymorph of LiClO is Triclinic symmetry, space group P-1 (No. 2).
What is the density of LiClO?
The computed density of the ground-state structure of LiClO is 2.36 g/cm³.
How many polymorphs of LiClO are known?
16 structures of LiClO are reported across 3 databases, spanning 10 distinct space groups.
What elements does LiClO contain?
LiClO contains Cl, Li, and O (3 elements).
Where does the data for LiClO come from?
LiClO data is cross-referenced from mpaloe, jarvis, cod.
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Related Compounds
Other Antiperovskite Lithium Conductors in the database.
Data sources & attribution
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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