LiBiB2O5
LiBiB2O5 is a metastable, wide-gap insulating borate compound composed of lithium, bismuth, boron, and oxygen.
About LiBiB2O5
LiBiB2O5 is a complex borate compound characterized by its wide-band-gap insulating electronic nature. As a metastable phase, it represents a unique structural arrangement within the lithium-bismuth-boron-oxygen system, offering researchers a distinct platform for studying solid-state chemical stability and coordination environments.
This material is of significant interest in materials science due to the interplay between the heavy bismuth cation and the rigid borate framework. Its insulating properties and structural diversity make it a subject of investigation for potential applications in optical components and specialized dielectric materials.
Key Properties
Cross-validated computational properties for LiBiB2O5, 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 LiBiB2O5, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.35 | 0.0518 | -7.323 | 5.29 |
| P21/c (No. 14) | monoclinic | 3.18 | 0.0563 | -7.319 | 4.27 |
| P21/c (No. 14) | monoclinic | 3.13 | 0.0802 | -7.295 | 5.48 |
| Pna21 (No. 33) | orthorhombic | 3.59 | 0.0815 | -7.293 | 6.10 |
| C2 (No. 5) | monoclinic | 3.41 | 0.0875 | -7.287 | 5.27 |
| C2/c (No. 15) | monoclinic | 3.43 | 0.0909 | -7.284 | 3.93 |
| P21/c (No. 14) | monoclinic | 2.98 | 0.0960 | -7.279 | 4.75 |
| C2/c (No. 15) | monoclinic | 1.89 | 0.1025 | -7.272 | 4.08 |
| P21 (No. 4) | monoclinic | 3.33 | 0.1090 | -7.266 | 5.94 |
| P21 (No. 4) | Monoclinic | — | — | — | 6.08 |
| P21 (No. 4) | Monoclinic | — | — | — | 6.24 |
| P21 (No. 4) | Monoclinic | — | — | — | 5.94 |
Applications
Where LiBiB2O5 is used.
Frequently Asked Questions
Common questions about LiBiB2O5, answered from cross-validated data.
What is LiBiB2O5?
LiBiB2O5 is a metastable, wide-gap insulating borate compound composed of lithium, bismuth, boron, and oxygen.
What is LiBiB2O5 used for?
What is the band gap of LiBiB2O5?
Is LiBiB2O5 a metal, semiconductor, or insulator?
Is LiBiB2O5 thermodynamically stable?
What is the crystal structure of LiBiB2O5?
What is the density of LiBiB2O5?
How many polymorphs of LiBiB2O5 are known?
What elements does LiBiB2O5 contain?
Where does the data for LiBiB2O5 come from?
How It Compares
As a unique member of the lithium-bismuth-borate family, LiBiB2O5 occupies a specialized niche where its metastable nature distinguishes it from more common, highly stable borate phases. It serves as an important reference point for understanding how structural complexity influences the physical properties of multi-component oxide insulators.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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