LiO6ReSr2
LiO6ReSr2 is a thermodynamically stable semiconducting quaternary oxide used in materials research.
About LiO6ReSr2
LiO6ReSr2 is a complex oxide featuring a unique arrangement of lithium, strontium, and rhenium. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for structural characterization and materials synthesis studies.
Exhibiting semiconducting electronic character, this material offers intriguing potential for applications where controlled charge transport is required. Its structural diversity, evidenced by multiple reported configurations across databases, highlights its flexibility and the importance of precise synthesis conditions in defining its physical properties.
Key Properties
Cross-validated computational properties for LiO6ReSr2, 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 LiO6ReSr2, 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. |
|---|---|---|---|---|---|
| I4/m (No. 87) | tetragonal | 1.84 | 0.0000 | -7.492 | 6.06 |
| Fm-3m (No. 225) | cubic | 1.66 | 0.0108 | -7.482 | 6.13 |
| C2/m (No. 12) | — | — | — | — | — |
| — | — | — | — | — | 6.16 |
Applications
Where LiO6ReSr2 is used.
Frequently Asked Questions
Common questions about LiO6ReSr2, answered from cross-validated data.
What is LiO6ReSr2?
LiO6ReSr2 is a thermodynamically stable semiconducting quaternary oxide used in materials research.
What is LiO6ReSr2 used for?
What is the band gap of LiO6ReSr2?
Is LiO6ReSr2 a metal, semiconductor, or insulator?
Is LiO6ReSr2 thermodynamically stable?
What is the crystal structure of LiO6ReSr2?
What is the density of LiO6ReSr2?
How many polymorphs of LiO6ReSr2 are known?
What elements does LiO6ReSr2 contain?
Where does the data for LiO6ReSr2 come from?
How It Compares
As a distinct quaternary oxide, LiO6ReSr2 serves as a foundational example of how combining alkali, alkaline earth, and transition metal elements can yield stable, semiconducting frameworks. Without direct structural siblings in this specific class, it stands as a unique reference point for exploring the interplay between rhenium-based coordination and the stabilizing influence of the strontium-lithium matrix.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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