LiO7P2Sb
This compound is a complex lithium-based phosphate containing antimony. It is primarily investigated as a solid-state electrolyte material for advanced battery technologies.
LiOPSb
Overview
Key Properties
Cross-validated computational properties for LiO7P2Sb, 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.
3.41–4.09 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.
0.016 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.
13
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for LiO7P2Sb, 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 (No. 4) | monoclinic | 4.05 | 0.0161 | -7.179 | 3.10 |
| P21/c (No. 14) | monoclinic | 4.09 | 0.0353 | -7.160 | 3.70 |
| P-1 (No. 2) | triclinic | 3.43 | 0.0364 | -7.159 | 3.52 |
| P21/c (No. 14) | monoclinic | 3.99 | 0.0370 | -7.158 | 3.38 |
| P21/c (No. 14) | monoclinic | 3.65 | 0.0432 | -7.152 | 3.58 |
| P21/c (No. 14) | monoclinic | 4.08 | 0.0470 | -7.148 | 3.44 |
| P21/c (No. 14) | monoclinic | 3.48 | 0.0534 | -7.142 | 3.62 |
| Pna21 (No. 33) | orthorhombic | 3.64 | 0.0690 | -7.126 | 3.35 |
| P21/c (No. 14) | monoclinic | 3.41 | 0.0743 | -7.121 | 3.31 |
| P21/c (No. 14) | monoclinic | 3.77 | 0.0830 | -7.112 | 3.20 |
| P21/c (No. 14) | monoclinic | 4.07 | 0.0929 | -7.102 | 3.53 |
| — | — | — | — | — | — |
Uses
Applications
Where LiO7P2Sb is used.
Solid-state battery researchLithium-ion conductor development
Reference
Frequently Asked Questions
Common questions about LiO7P2Sb, answered from cross-validated data.
What is LiO7P2Sb?
This compound is a complex lithium-based phosphate containing antimony. It is primarily investigated as a solid-state electrolyte material for advanced battery technologies.
More questions
What is LiO7P2Sb used for?
LiO7P2Sb is used in solid-state battery research and lithium-ion conductor development.
What is the band gap of LiO7P2Sb?
LiO7P2Sb has a DFT-computed band gap of 3.41–4.09 eV across 13 reported structures.
Is LiO7P2Sb a metal, semiconductor, or insulator?
With a wide band gap up to 4.09 eV it is an insulator / wide-band-gap material.
Is LiO7P2Sb thermodynamically stable?
LiO7P2Sb has a lowest energy above hull of 0.016 eV/atom (near hull (likely stable)).
What is the crystal structure of LiO7P2Sb?
The lowest-energy reported polymorph of LiO7P2Sb is monoclinic symmetry, space group P21 (No. 4).
What is the density of LiO7P2Sb?
The computed density of the ground-state structure of LiO7P2Sb is 3.10 g/cm³.
How many polymorphs of LiO7P2Sb are known?
13 structures of LiO7P2Sb are reported across 3 databases, spanning 4 distinct space groups.
What elements does LiO7P2Sb contain?
LiO7P2Sb contains Li, O, P, and Sb (4 elements).
Where does the data for LiO7P2Sb come from?
LiO7P2Sb data is cross-referenced from materials_project, alexandria, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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