LiTi2P2(O4F)2
Alexandria ALEXAlex-ID: agm010368653 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D2E8_29_spg1
Ti4(OF3)3 LiTi2(PO4)3 TiO2 Li2TiF6 P
2024-04-07 15:55:44
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010368653).
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
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# CIF generated by HEAS from Alexandria entry agm010368653
data_agm010368653
_cell_length_a 5.28699
_cell_length_b 5.35514
_cell_length_c 7.52392
_cell_angle_alpha 109.04426
_cell_angle_beta 108.33503
_cell_angle_gamma 95.98315
_cell_volume 185.99012
_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
Li1 Li 0.27550 0.61813 0.78794 1.00000
Ti1 Ti 0.00172 0.01810 0.00843 1.00000
Ti2 Ti 0.00303 0.99906 0.49648 1.00000
P1 P 0.33985 0.65474 0.24430 1.00000
P2 P 0.67778 0.36138 0.75539 1.00000
O1 O 0.29707 0.34697 0.13508 1.00000
O2 O 0.16121 0.71280 0.37517 1.00000
O3 O 0.64205 0.77568 0.38670 1.00000
O4 O 0.74230 0.20243 0.89794 1.00000
O5 O 0.26230 0.78580 0.08298 1.00000
O6 O 0.37187 0.26008 0.61671 1.00000
O7 O 0.87959 0.32700 0.64229 1.00000
O8 O 0.70495 0.66587 0.87480 1.00000
F1 F 0.09574 0.91193 0.75152 1.00000
F2 F 0.92958 0.08915 0.25533 1.00000
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