LiFeBO3
LiFeBO3 is a thermodynamically stable, wide-gap insulating borate compound containing lithium and iron.
About LiFeBO3
LiFeBO3 is a thermodynamically stable inorganic compound composed of lithium, iron, boron, and oxygen. As a member of the borate family, it exhibits wide-gap insulating electronic characteristics, making it a subject of interest for fundamental materials research.
Its stability on the convex hull suggests a robust structural framework, which has been documented across numerous reported crystal structures. This structural diversity underscores its significance in ongoing studies aimed at understanding complex oxide systems.
Key Properties
Cross-validated computational properties for LiFeBO3, aggregated across 4 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 LiFeBO3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 3.16 | 0.0000 | -7.649 | 3.31 |
| P21/c (No. 14) | monoclinic | 3.24 | 0.0000 | -7.649 | 3.30 |
| P-1 (No. 2) | triclinic | 3.33 | 0.0027 | -7.647 | 3.25 |
| Cm (No. 8) | monoclinic | 3.06 | 0.0056 | -7.644 | 3.30 |
| P-6 (No. 174) | hexagonal | 2.90 | 0.0057 | -7.643 | 3.30 |
| P-6 (No. 174) | hexagonal | 2.66 | 0.0476 | -7.602 | 3.21 |
| P21/c (No. 14) | monoclinic | 2.95 | 0.0496 | -7.600 | 2.90 |
| P1 (No. 1) | triclinic | 2.74 | 0.0504 | -7.599 | 3.17 |
| P21/c (No. 14) | monoclinic | 3.16 | 0.0541 | -7.595 | 2.91 |
| P21/c (No. 14) | monoclinic | 3.47 | 0.0842 | -7.565 | 2.94 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.91 |
| P21/c (No. 14) | Monoclinic | — | — | — | 3.01 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiFeBO3.
Applications
Where LiFeBO3 is used.
Frequently Asked Questions
Common questions about LiFeBO3, answered from cross-validated data.
What is LiFeBO3?
LiFeBO3 is a thermodynamically stable, wide-gap insulating borate compound containing lithium and iron.
What is LiFeBO3 used for?
What is the band gap of LiFeBO3?
Is LiFeBO3 a metal, semiconductor, or insulator?
Is LiFeBO3 thermodynamically stable?
What is the crystal structure of LiFeBO3?
What is the density of LiFeBO3?
How many polymorphs of LiFeBO3 are known?
How is LiFeBO3 synthesized?
What elements does LiFeBO3 contain?
Where does the data for LiFeBO3 come from?
How It Compares
As a distinct borate compound, LiFeBO3 occupies a unique position in materials science due to its thermodynamic stability and insulating nature. While it shares the fundamental building blocks of many complex borates, its specific combination of lithium and iron within this framework distinguishes it as a stable phase for further exploration of its electronic and structural properties.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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