# Li_{2}CuO_{2}

Li2CuO2 is Ilmenite-like structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a square co-planar geometry to two equivalent O(1) and two equivalent O(2) atoms. Both Li(1)–O(1) bond lengths are 1.97 Å. Both Li(1)–O(2) bond lengths are 1.97 Å. In the second Li site, Li(2) is bonded to one O(2) and three equivalent O(1) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Li(2)O4 tetrahedra and edges with three equivalent Cu(1)O4 tetrahedra. The Li(2)–O(2) bond length is 2.00 Å. There is one shorter (1.95 Å) and two longer (1.96 Å) Li(2)–O(1) bond lengths. Cu(1) is bonded to one O(1) and three equivalent O(2) atoms to form distorted CuO4 tetrahedra that share corners with six equivalent Cu(1)O4 tetrahedra and edges with three equivalent Li(2)O4 tetrahedra. The Cu(1)–O(1) bond length is 2.00 Å. There is one shorter (1.95 Å) and two longer (1.96 Å) Cu(1)–O(2) bond lengths. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to two equivalent Li(1), three equivalent Li(2), and one Cu(1) atom. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing OLi3Cu3 pentagonal pyramids.

#### Highlights

Qubits | Depth | |
---|---|---|

Baseline | 1,260 | 2.085×10^^{9} |

Phasecraft | 1,120 | 7,900 |

Applications | Batteries |

#### Material info

- Name
- Li
_{2}CuO_{2} - Materials Project ID
- N/A
- Number of atoms
- 5
- Spacegroup
- Cm

#### Density Functional Theory

- Kohn-Sham electrons
- 37
- Kohn-Sham electrons occupied
- 23
- Pseudo family
- ONCVPSP

#### Circuitry

- Circuit depth
- 7,900
- Number of interactions
- 17,153
- Number of modes
- 990
- Number of qubits
- 1,115
- Number of two-qubit gates
- 410,000

#### Encoding

- Number of groups
- 45
- Modes per group
- 22
- Translatable
- 517
- Non-translatable
- 344
- Tiled translatable
- 13,809
- Tiled nontranslatable
- 3,344
- System dimensions
- [5, 3, 3]

#### Wannier Functions

- Final spread
- 6.994×10^
^{-1} - Final variance
- 6.557×10^
^{-2} - Number of iterations
- 100
- Number of Wannier functions
- 11
- Spread difference
- 2.728×10^
^{-8}

#### Compilation

- Algorithm
- VQE
- Detail
- Splitting onsite/NN from NNN+ terms
- Number of interactions
- 17,153
- Number of nontranslatable terms
- 344
- Number of translatable terms
- 517
- Number of tiled translatable terms
- 13,809
- Number of tiled nontranslatable terms
- 3,344

#### Hamiltonian

- Baseline circuit depth
- 2.085×10^
^{9} - Baseline number of bands
- 14
- Baseline number of qubits
- 1,260
- Coulumb number of cluster sites
- 15
- Coulomb neighbor order
- 4
- Coulomb symmetry checks
- true
- Hop number of cluster sites
- 23
- Interaction motif neighbor order
- 1
- Number of Coulomb terms
- 302
- Number of hopping terms
- 786
- Number of Majorana terms
- 865
- Number of Wannier tight binding
- 11
- Tau Coulomb terms consistent
- 3.182×10^
^{-1} - Tau hop matrix consistent
- 1.607×10^
^{-2} - Threshold Coulomb terms
- 2.039×10^
^{0} - Threshold hop matrix
- 0.098687
- Tolerance
- 0.5
- Use interaction
- 1
- Energy window
- Distance method
- MaxDist
- Hop matrix neighbor order
- 10