LiBiP2O7
LiBiP2O7 is a wide-gap insulating phosphate compound that is considered thermodynamically stable and a viable candidate for laboratory synthesis.
About LiBiP2O7
LiBiP2O7 is a complex phosphate material characterized by its insulating electronic nature and wide band gap. As a multi-element oxide, it represents a stable structural arrangement that is frequently investigated for its potential in solid-state chemistry applications. Its proximity to the thermodynamic hull indicates that it is a viable target for experimental synthesis and structural analysis. The material has garnered significant attention in computational databases, with numerous reported structures highlighting its versatility within the broader landscape of lithium-based inorganic compounds. This structural diversity makes it a subject of interest for those exploring new functional materials.
Key Properties
Cross-validated computational properties for LiBiP2O7, aggregated across 2 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiBiP2O7. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for LiBiP2O7, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 4.13 | 0.0000 | -2.195 | — |
| P21/c (No. 14) | monoclinic | 3.96 | 0.0096 | -7.196 | 4.74 |
| P21 (No. 4) | monoclinic | 4.15 | 0.0123 | -7.194 | 3.98 |
| P21/c (No. 14) | monoclinic | 4.41 | 0.0213 | -7.185 | 4.19 |
| P-1 (No. 2) | triclinic | 3.65 | 0.0334 | -7.173 | 4.82 |
| P21/c (No. 14) | monoclinic | 4.45 | 0.0352 | -7.171 | 4.27 |
| C2/c (No. 15) | monoclinic | 3.99 | 0.0468 | -7.159 | 4.31 |
| P21/c (No. 14) | monoclinic | 4.19 | 0.0519 | -7.154 | 4.11 |
| P21/c (No. 14) | monoclinic | 4.45 | 0.0548 | -7.151 | 4.12 |
| C2 (No. 5) | monoclinic | 3.85 | 0.0557 | -7.150 | 4.42 |
| P-1 (No. 2) | triclinic | 3.71 | 0.0560 | -7.150 | 4.45 |
| P21/c (No. 14) | monoclinic | 4.35 | 0.0574 | -7.149 | 4.08 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiBiP2O7.
Applications
Where LiBiP2O7 is used.
Frequently Asked Questions
Common questions about LiBiP2O7, answered from cross-validated data.
What is LiBiP2O7?
LiBiP2O7 is a wide-gap insulating phosphate compound that is considered thermodynamically stable and a viable candidate for laboratory synthesis.
What is LiBiP2O7 used for?
What is the band gap of LiBiP2O7?
Is LiBiP2O7 a metal, semiconductor, or insulator?
Is LiBiP2O7 thermodynamically stable?
What is the crystal structure of LiBiP2O7?
What is the density of LiBiP2O7?
How many polymorphs of LiBiP2O7 are known?
How is LiBiP2O7 synthesized?
What elements does LiBiP2O7 contain?
Where does the data for LiBiP2O7 come from?
How It Compares
As a unique inorganic phosphate, LiBiP2O7 occupies a distinct position in materials science where its specific combination of lithium, bismuth, and phosphate groups allows for a stable lattice configuration. While it stands as a singular entity in this context, it serves as a representative example of how complex polyanionic frameworks can be engineered to achieve thermodynamic stability and insulating properties suitable for advanced material design.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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