LiBiF4
Lithium bismuth tetrafluoride is a crystalline inorganic compound that belongs to the class of fluoride materials. It is primarily investigated for its potential utility in optical and solid-state research applications.
BiFLi
Overview
Key Properties
Cross-validated computational properties for LiBiF4, 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.
4.85 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, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for LiBiF4, 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. |
|---|---|---|---|---|---|
| I41/a (No. 88) | tetragonal | 4.85 | 0.0000 | -15.048 | 6.31 |
| I41/a (No. 88) | — | — | — | — | — |
| I41/a (No. 88) | Tetragonal | — | — | — | 6.22 |
| I41/a (No. 88) | Tetragonal | — | — | — | 5.96 |
| I41/a (No. 88) | Tetragonal | — | — | — | 6.28 |
Uses
Applications
Where LiBiF4 is used.
Optical materials researchSolid-state electrolyte studiesLuminescent material development
Reference
Frequently Asked Questions
Common questions about LiBiF4, answered from cross-validated data.
What is LiBiF4?
Lithium bismuth tetrafluoride is a crystalline inorganic compound that belongs to the class of fluoride materials. It is primarily investigated for its potential utility in optical and solid-state research applications.
More questions
What is LiBiF4 used for?
LiBiF4 is used in optical materials research, solid-state electrolyte studies, and luminescent material development.
What is the band gap of LiBiF4?
LiBiF4 has a DFT-computed band gap of 4.85 eV across 5 reported structures.
Is LiBiF4 a metal, semiconductor, or insulator?
With a wide band gap up to 4.85 eV it is an insulator / wide-band-gap material.
Is LiBiF4 thermodynamically stable?
Yes — LiBiF4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of LiBiF4?
The lowest-energy reported polymorph of LiBiF4 is tetragonal symmetry, space group I41/a (No. 88).
What is the density of LiBiF4?
The computed density of the ground-state structure of LiBiF4 is 6.31 g/cm³.
How many polymorphs of LiBiF4 are known?
5 structures of LiBiF4 are reported across 3 databases, spanning 1 distinct space group.
What elements does LiBiF4 contain?
LiBiF4 contains Bi, F, and Li (3 elements).
Where does the data for LiBiF4 come from?
LiBiF4 data is cross-referenced from materials_project, jarvis, mpaloe.
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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