Li2BrO
Li2BrO is a semimetallic antiperovskite lithium conductor that is being investigated for its role in solid-state ion transport.
About Li2BrO
Li2BrO is a member of the antiperovskite lithium conductor class, a group of materials extensively researched for their potential to facilitate rapid ion transport in solid-state electrolytes. Its electronic structure exhibits a near-zero-gap character, placing it in the semimetallic regime which distinguishes it from the more common insulating electrolytes found in this family.
Due to its position above the thermodynamic stability hull, this compound is considered metastable, reflecting the complex synthesis challenges often associated with lithium-rich antiperovskites. Despite these stability constraints, its structural diversity, evidenced by multiple reported configurations, makes it a subject of interest for fundamental studies into ionic conductivity mechanisms.
Key Properties
Cross-validated computational properties for Li2BrO, 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 Li2BrO, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.03 | 0.1961 | -4.148 | 2.90 |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.7116 | -3.632 | 2.43 |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 2.90 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 2.99 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 2.96 |
Applications
Where Li2BrO is used.
Frequently Asked Questions
Common questions about Li2BrO, answered from cross-validated data.
What is Li2BrO?
Li2BrO is a semimetallic antiperovskite lithium conductor that is being investigated for its role in solid-state ion transport.
What is Li2BrO used for?
What is the band gap of Li2BrO?
Is Li2BrO a metal, semiconductor, or insulator?
Is Li2BrO thermodynamically stable?
What is the crystal structure of Li2BrO?
What is the density of Li2BrO?
How many polymorphs of Li2BrO are known?
What elements does Li2BrO contain?
Where does the data for Li2BrO come from?
How It Compares
Within the antiperovskite lithium conductors class.
Within the broader antiperovskite family, Li2BrO occupies a distinct niche compared to more stable, well-characterized members like Li3BrO or Li3ClO. While its siblings are frequently studied for their high ionic conductivity and insulating properties, Li2BrO stands out due to its semimetallic nature, which contrasts with the traditional wide-gap dielectric behavior typically sought for battery separators.
Related Compounds
Other Antiperovskite Lithium Conductors in the database.
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.
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