LiBiP2O7
Lithium bismuth diphosphate is a crystalline inorganic compound belonging to the phosphate family. It is primarily studied for its potential utility in solid-state ionics and advanced optical materials.
BiLiOP
Overview
Key Properties
Cross-validated computational properties for LiBiP2O7, 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.
3.46–4.54 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.
0.010 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
31
3 databases, 5 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 4.11 | 0.0096 | -7.196 | 4.74 |
| P21 (No. 4) | monoclinic | 4.23 | 0.0123 | -7.194 | 3.98 |
| P21/c (No. 14) | monoclinic | 4.44 | 0.0213 | -7.185 | 4.19 |
| P-1 (No. 2) | triclinic | 3.65 | 0.0334 | -7.173 | 4.82 |
| P21/c (No. 14) | monoclinic | 4.54 | 0.0352 | -7.171 | 4.27 |
| C2/c (No. 15) | monoclinic | 4.00 | 0.0468 | -7.159 | 4.31 |
| P21/c (No. 14) | monoclinic | 4.27 | 0.0519 | -7.154 | 4.11 |
| P21/c (No. 14) | monoclinic | 4.46 | 0.0548 | -7.151 | 4.12 |
| C2 (No. 5) | monoclinic | 3.84 | 0.0557 | -7.150 | 4.42 |
| P-1 (No. 2) | triclinic | 3.82 | 0.0560 | -7.150 | 4.45 |
| P21/c (No. 14) | monoclinic | 4.38 | 0.0574 | -7.149 | 4.08 |
| P21 (No. 4) | monoclinic | 3.67 | 0.0602 | -7.146 | 4.31 |
Uses
Applications
Where LiBiP2O7 is used.
Solid-state electrolyte researchOptical material developmentMaterials science research
Reference
Frequently Asked Questions
Common questions about LiBiP2O7, answered from cross-validated data.
What is LiBiP2O7?
Lithium bismuth diphosphate is a crystalline inorganic compound belonging to the phosphate family. It is primarily studied for its potential utility in solid-state ionics and advanced optical materials.
More questions
What is LiBiP2O7 used for?
LiBiP2O7 is used in solid-state electrolyte research, optical material development, and materials science research.
What is the band gap of LiBiP2O7?
LiBiP2O7 has a DFT-computed band gap of 3.46–4.54 eV across 31 reported structures.
Is LiBiP2O7 a metal, semiconductor, or insulator?
With a wide band gap up to 4.54 eV it is an insulator / wide-band-gap material.
Is LiBiP2O7 thermodynamically stable?
LiBiP2O7 has a lowest energy above hull of 0.010 eV/atom (near hull (likely stable)).
What is the crystal structure of LiBiP2O7?
The lowest-energy reported polymorph of LiBiP2O7 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of LiBiP2O7?
The computed density of the ground-state structure of LiBiP2O7 is 4.74 g/cm³.
How many polymorphs of LiBiP2O7 are known?
31 structures of LiBiP2O7 are reported across 3 databases, spanning 5 distinct space groups.
What elements does LiBiP2O7 contain?
LiBiP2O7 contains Bi, Li, O, and P (4 elements).
Where does the data for LiBiP2O7 come from?
LiBiP2O7 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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