LiNiO2
LiNiO2 is Caswellsilverite structured and crystallizes in the trigonal R-3m space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Li(1)–O(1) bond lengths are 2.10 Å. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 6°. All Ni(1)–O(1) bond lengths are 1.95 Å. O(1) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form a mixture of edge and corner-sharing OLi3Ni3 octahedra. The corner-sharing octahedra are not tilted.
Highlights
Qubits | Depth | |
|---|---|---|
Baseline | 3,822 | 6.991×10^10 |
Phasecraft | 5,430 | 88,893 |
Applications | Batteries | |
Material info
- Name
- LiNiO2
- Materials Project ID
- mp-25411
- Number of atoms
- 4
- Spacegroup
- R-3m
Density Functional Theory
- Kohn-Sham electrons
- 36
- Kohn-Sham electrons occupied
- 16
- Pseudo family
- ONCVPSP
Circuitry
- Circuit depth
- 88,893
- Number of interactions
- 873,370
- Number of modes
- 5,292
- Number of qubits
- 5,430
- Number of two-qubit gates
- 16,215,465
Encoding
- Number of groups
- 147
- Modes per group
- 36
- Translatable
- 7,638
- Non-translatable
- 5,760
- Tiled translatable
- 575,638
- Tiled nontranslatable
- 297,732
- System dimensions
- [7, 7, 3]
Wannier Functions
- Final spread
- 3.905×10^-1
- Final variance
- 1.785×10^-1
- Number of iterations
- 3,997
- Number of Wannier functions
- 18
- Spread difference
- 7.007×10^-8
Compilation
- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 305,370
- Number of nontranslatable terms
- 5,760
- Number of translatable terms
- 7,638
- Number of tiled translatable terms
- 575,638
- Number of tiled nontranslatable terms
- 297,732
Hamiltonian
- Baseline circuit depth
- 6.991×10^10
- Baseline number of bands
- 13
- Baseline number of qubits
- 3,822
- Coulumb number of cluster sites
- 17
- Coulomb neighbor order
- 7
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 73
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 27,928
- Number of hopping terms
- 6,416
- Number of Majorana terms
- 13,693
- Number of Wannier tight binding
- 18
- Tau Coulomb terms consistent
- 8.843×10^-2
- Tau hop matrix consistent
- 3.756×10^-4
- Threshold Coulomb terms
- 9.321×10^-1
- Threshold hop matrix
- 0.012835
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 34
