LiO2
Traditional Materials TRAMP-ID: mp-1018789 · Space group: Pnnm (#58)
Basic Information
Formula
LiO2
MP-ID
mp-1018789
Elements
2
Sites
6
Density
2.2381
g/cm³
Volume
57.78
ų
Cell a
2.9611
Å
Cell b
3.9857
Å
Cell c
4.8961
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pnnm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 28.89 | 3.0910 | 64.3 | (0,1,1) |
| 35.43 | 2.5338 | 89.9 | (1,0,1) |
| 36.71 | 2.4480 | 31.8 | (0,0,2) |
| 37.85 | 2.3769 | 100.0 | (1,1,0) |
| 42.27 | 2.1383 | 27.8 | (1,1,1) |
| 43.38 | 2.0860 | 37.3 | (0,1,2) |
| 49.37 | 1.8458 | 14.1 | (0,2,1) |
| 53.75 | 1.7053 | 19.7 | (1,1,2) |
| 58.97 | 1.5664 | 3.8 | (1,2,1) |
| 61.39 | 1.5103 | 1.1 | (0,1,3) |
| 62.76 | 1.4806 | 14.7 | (2,0,0) |
| 65.28 | 1.4293 | 1.0 | (1,0,3) |
| 68.48 | 1.3701 | 22.0 | (1,2,2) |
| 69.92 | 1.3454 | 14.3 | (1,1,3) |
| 70.53 | 1.3353 | 3.5 | (2,1,1) |
| 73.92 | 1.2822 | 8.4 | (0,3,1) |
| 74.97 | 1.2669 | 4.7 | (2,0,2) |
| 75.26 | 1.2627 | 9.8 | (0,2,3) |
| 78.99 | 1.2121 | 2.8 | (1,3,0) |
| 79.36 | 1.2074 | 6.9 | (2,1,2) |
| 81.87 | 1.1766 | 1.4 | (1,3,1) |
| 82.43 | 1.1701 | 2.7 | (0,1,4) |
| 82.63 | 1.1677 | 2.1 | (0,3,2) |
| 83.75 | 1.1549 | 3.6 | (2,2,1) |
Energy Properties
Formation Energy/atom
-1.04290
eV/atom
Energy/atom
-4.97785
eV/atom
Energy above Hull
0.0831
eV/atom
Uncorrected Energy
-4.8705
eV/atom
Volume/atom
9.63
ų
c/a Ratio
1.6535
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.9997
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.034610
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.647
Family
Binary Alloy
Matrix Element
O · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018789
Reference Citation
The crystal structure and related material properties of LiO2 were obtained from the Materials Project database (MP-ID: mp-1018789, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# generated using pymatgen
data_LiO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 2.96110100
_cell_length_b 3.98566900
_cell_length_c 4.89609000
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiO2
_chemical_formula_sum 'Li2 O4'
_cell_volume 57.78349977
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Li Li0 1 0.50000000 0.50000000 0.50000000 1.0
Li Li1 1 0.00000000 0.00000000 0.00000000 1.0
O O2 1 0.50000000 0.63185800 0.08562300 1.0
O O3 1 0.50000000 0.36814200 0.91437700 1.0
O O4 1 0.00000000 0.13185800 0.41437700 1.0
O O5 1 0.00000000 0.86814200 0.58562300 1.0
