Cl(OF3)2
Alexandria ALEXAlex-ID: agm005771908 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_2980_spg2
ClF5 O2F
2023-07-09 05:47:14.692388
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005771908).
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}
3D Crystal Structure Rendering
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005771908
data_agm005771908
_cell_length_a 3.69199
_cell_length_b 10.21615
_cell_length_c 13.89301
_cell_angle_alpha 67.26039
_cell_angle_beta 40.65147
_cell_angle_gamma 55.61783
_cell_volume 280.87512
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Cl1 Cl 0.31551 0.23494 0.85547 1.00000
Cl2 Cl 0.68449 0.76506 0.14453 1.00000
O1 O 0.97949 0.71120 0.65135 1.00000
O2 O 0.46719 0.31115 0.26585 1.00000
O3 O 0.02051 0.28880 0.34865 1.00000
O4 O 0.53281 0.68885 0.73415 1.00000
F1 F 0.29399 0.63849 0.36013 1.00000
F2 F 0.77879 0.62417 0.37330 1.00000
F3 F 0.70601 0.36151 0.63987 1.00000
F4 F 0.22121 0.37583 0.62670 1.00000
F5 F 0.65605 0.91669 0.48090 1.00000
F6 F 0.43401 0.61742 0.06004 1.00000
F7 F 0.34395 0.08331 0.51910 1.00000
F8 F 0.56599 0.38258 0.93996 1.00000
F9 F 0.00271 0.84923 0.98454 1.00000
F10 F 0.95291 0.91915 0.21818 1.00000
F11 F 0.99729 0.15077 0.01546 1.00000
F12 F 0.04709 0.08085 0.78182 1.00000
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