Li2Cr2O7
Lithium dichromate · Lithium bichromate
Lithium dichromate is an inorganic salt composed of lithium and the dichromate anion. It is primarily utilized in specialized chemical synthesis and as a corrosion inhibitor in certain industrial cooling systems.
Overview
Key Properties
Cross-validated computational properties for Lithium dichromate, 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.
1.19–2.53 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.
39
3 databases, 6 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Li2Cr2O7, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.40 | 0.0164 | -7.130 | 2.72 |
| P21/c (No. 14) | monoclinic | 2.46 | 0.0239 | -7.123 | 2.86 |
| C2/c (No. 15) | monoclinic | 2.37 | 0.0359 | -7.111 | 2.46 |
| P-1 (No. 2) | triclinic | 2.46 | 0.0374 | -7.109 | 2.66 |
| P-1 (No. 2) | triclinic | 2.41 | 0.0399 | -7.107 | 2.47 |
| P-1 (No. 2) | triclinic | 2.50 | 0.0481 | -7.099 | 2.63 |
| P-1 (No. 2) | triclinic | 2.43 | 0.0568 | -7.090 | 2.58 |
| P21/c (No. 14) | monoclinic | 2.47 | 0.0621 | -7.085 | 2.56 |
| P41212 (No. 92) | tetragonal | 2.21 | 0.0673 | -7.079 | 2.80 |
| P-1 (No. 2) | triclinic | 2.32 | 0.0712 | -7.075 | 2.79 |
| Cmce (No. 64) | orthorhombic | 1.53 | 0.0716 | -7.075 | 2.98 |
| P1 (No. 1) | triclinic | 1.19 | 0.0731 | -7.074 | 2.67 |
Uses
Applications
Where Lithium dichromate is used.
Corrosion inhibitionChemical synthesisMetal surface treatment
Reference
Frequently Asked Questions
Common questions about Lithium dichromate, answered from cross-validated data.
What is Li2Cr2O7?
Lithium dichromate is an inorganic salt composed of lithium and the dichromate anion. It is primarily utilized in specialized chemical synthesis and as a corrosion inhibitor in certain industrial cooling systems.
More questions
What is Li2Cr2O7 used for?
Lithium dichromate (Li2Cr2O7) is used in corrosion inhibition, chemical synthesis, and metal surface treatment.
What is the band gap of Li2Cr2O7?
Lithium dichromate (Li2Cr2O7) has a DFT-computed band gap of 1.19–2.53 eV across 39 reported structures.
Is Li2Cr2O7 a metal, semiconductor, or insulator?
With a band gap up to 2.53 eV it is a semiconductor.
Is Li2Cr2O7 thermodynamically stable?
Lithium dichromate (Li2Cr2O7) has a lowest energy above hull of 0.016 eV/atom (near hull (likely stable)).
What is the crystal structure of Li2Cr2O7?
The lowest-energy reported polymorph of Lithium dichromate (Li2Cr2O7) is monoclinic symmetry, space group C2/c (No. 15).
What is the density of Li2Cr2O7?
The computed density of the ground-state structure of Lithium dichromate (Li2Cr2O7) is 2.72 g/cm³.
How many polymorphs of Li2Cr2O7 are known?
39 structures of Li2Cr2O7 are reported across 3 databases, spanning 6 distinct space groups.
What elements does Li2Cr2O7 contain?
Lithium dichromate (Li2Cr2O7) contains Cr, Li, and O (3 elements).
Where does the data for Li2Cr2O7 come from?
Li2Cr2O7 data is cross-referenced from materials_project, mpaloe.
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Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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