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| # generated using pymatgen | |
| data_PtO2 | |
| _symmetry_space_group_name_H-M 'P 1' | |
| _cell_length_a 3.15683565 | |
| _cell_length_b 4.51006709 | |
| _cell_length_c 4.54716258 | |
| _cell_angle_alpha 90.00000000 | |
| _cell_angle_beta 90.00000000 | |
| _cell_angle_gamma 90.00000000 | |
| _symmetry_Int_Tables_number 1 | |
| _chemical_formula_structural PtO2 | |
| _chemical_formula_sum 'Pt2 O4' | |
| _cell_volume 64.74041173 | |
| _cell_formula_units_Z 2 | |
| loop_ | |
| _symmetry_equiv_pos_site_id | |
| _symmetry_equiv_pos_as_xyz | |
| 1 'x, y, z' | |
| loop_ | |
| _atom_type_symbol | |
| _atom_type_oxidation_number | |
| Pt4+ 4.0 | |
| O2- -2.0 | |
| 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 | |
| Pt4+ Pt0 1 0.00000000 0.00000000 0.00000000 1 | |
| Pt4+ Pt1 1 0.50000000 0.50000000 0.50000000 1 | |
| O2- O2 1 0.00000000 0.35919063 0.26139693 1 | |
| O2- O3 1 0.00000000 0.64080937 0.73860307 1 | |
| O2- O4 1 0.50000000 0.14080937 0.76139693 1 | |
| O2- O5 1 0.50000000 0.85919063 0.23860307 1 | |