Basic Information
Formula
CuClO2
MP-ID
mp-997104
Elements
3
Sites
8
Density
3.1748
g/cm³
Volume
137.04
ų
Cell a
6.5313
Å
Cell b
6.5313
Å
Cell c
6.3416
Å
α Angle
70.53
°
β Angle
70.53
°
γ Angle
32.70
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
mC
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 |
|---|---|---|---|
| 14.90 | 5.9469 | 5.8 | (0,0,1) |
| 15.07 | 5.8771 | 35.8 | (1,1,0) |
| 17.14 | 5.1740 | 100.0 | (1,1,1) |
| 24.72 | 3.6014 | 14.1 | (1,1,-1) |
| 25.38 | 3.5091 | 9.5 | (1,0,0) |
| 28.16 | 3.1694 | 3.5 | (1,0,1) |
| 28.55 | 3.1264 | 26.4 | (1,1,2) |
| 30.05 | 2.9734 | 78.1 | (0,0,2) |
| 30.42 | 2.9386 | 1.6 | (2,2,0) |
| 30.90 | 2.8937 | 6.3 | (1,0,-1) |
| 33.42 | 2.6811 | 75.9 | (2,1,0) |
| 38.38 | 2.3453 | 1.3 | (1,1,-2) |
| 39.55 | 2.2786 | 29.6 | (2,1,2) |
| 40.04 | 2.2519 | 3.2 | (2,1,-1) |
| 41.81 | 2.1608 | 8.9 | (1,0,-2) |
| 42.78 | 2.1137 | 11.8 | (1,1,3) |
| 43.74 | 2.0694 | 28.1 | (3,2,1) |
| 45.45 | 1.9958 | 1.2 | (2,2,3) |
| 45.77 | 1.9825 | 1.7 | (3,3,2) |
| 45.77 | 1.9823 | 1.5 | (0,0,3) |
| 45.81 | 1.9806 | 9.8 | (3,2,0) |
| 46.35 | 1.9591 | 6.6 | (3,3,0) |
| 47.10 | 1.9293 | 13.6 | (3,2,2) |
| 49.59 | 1.8384 | 8.3 | (1,-1,0) |
Energy Properties
Formation Energy/atom
-0.33648
eV/atom
Energy/atom
-4.29740
eV/atom
Energy above Hull
0.3607
eV/atom
Uncorrected Energy
-4.2169
eV/atom
Volume/atom
17.13
ų
c/a Ratio
0.9710
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0005
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
N/A
Solute Fraction
0.500
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.269
Family
O-rich Multi-Component
Matrix Element
O · 0.500
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-997104
Reference Citation
The crystal structure and related material properties of CuClO2 were obtained from the Materials Project database (MP-ID: mp-997104, 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
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Raw CIF Data
# generated using pymatgen
data_CuClO2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.53126473
_cell_length_b 6.53126473
_cell_length_c 6.34156334
_cell_angle_alpha 70.53480144
_cell_angle_beta 70.53480144
_cell_angle_gamma 32.69671999
_symmetry_Int_Tables_number 1
_chemical_formula_structural CuClO2
_chemical_formula_sum 'Cu2 Cl2 O4'
_cell_volume 137.03527642
_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
Cu Cu0 1 0.66841100 0.66841100 0.26377300 1.0
Cu Cu1 1 0.33158900 0.33158900 0.73622700 1.0
Cl Cl2 1 0.71885700 0.71885700 0.77326500 1.0
Cl Cl3 1 0.28114300 0.28114300 0.22673500 1.0
O O4 1 0.79552000 0.14389700 0.68578000 1.0
O O5 1 0.85610300 0.20448000 0.31422000 1.0
O O6 1 0.20448000 0.85610300 0.31422000 1.0
O O7 1 0.14389700 0.79552000 0.68578000 1.0
