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# generated using pymatgen # copy the following text and paste it in notepad and save it as *.cif data_Ni(HO)2 _symmetry_space_group_name_H-M R-3m _cell_length_a 3.15956133 _cell_length_b 3.15956133 _cell_length_c 21.85506546 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _symmetry_Int_Tables_number 166 _chemical_formula_structural Ni(HO)2 _chemical_formula_sum 'Ni3 H6 O6' _cell_volume 188.94540043 _cell_formula_units_Z 3 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 'x, y, z' 2 '-x, -y, -z' 3 '-y, x-y, z' 4 'y, -x+y, -z' 5 '-x+y, -x, z' 6 'x-y, x, -z' 7 'y, x, -z' 8 '-y, -x, z' 9 'x-y, -y, -z' 10 '-x+y, y, z' 11 '-x, -x+y, -z' 12 'x, x-y, z' 13 'x+2/3, y+1/3, z+1/3' 14 '-x+2/3, -y+1/3, -z+1/3' 15 '-y+2/3, x-y+1/3, z+1/3' 16 'y+2/3, -x+y+1/3, -z+1/3' 17 '-x+y+2/3, -x+1/3, z+1/3' 18 'x-y+2/3, x+1/3, -z+1/3' 19 'y+2/3, x+1/3, -z+1/3' 20 '-y+2/3, -x+1/3, z+1/3' 21 'x-y+2/3, -y+1/3, -z+1/3' 22 '-x+y+2/3, y+1/3, z+1/3' 23 '-x+2/3, -x+y+1/3, -z+1/3' 24 'x+2/3, x-y+1/3, z+1/3' 25 'x+1/3, y+2/3, z+2/3' 26 '-x+1/3, -y+2/3, -z+2/3' 27 '-y+1/3, x-y+2/3, z+2/3' 28 'y+1/3, -x+y+2/3, -z+2/3' 29 '-x+y+1/3, -x+2/3, z+2/3' 30 'x-y+1/3, x+2/3, -z+2/3' 31 'y+1/3, x+2/3, -z+2/3' 32 '-y+1/3, -x+2/3, z+2/3' 33 'x-y+1/3, -y+2/3, -z+2/3' 34 '-x+y+1/3, y+2/3, z+2/3' 35 '-x+1/3, -x+y+2/3, -z+2/3' 36 'x+1/3, x-y+2/3, z+2/3' loop_ _atom_type_symbol _atom_type_oxidation_number Ni2+ 2.0 H+ 1.0 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 Ni2+ Ni0 3 -0.00000000 -0.00000000 0.00000000 1 H+ H1 6 0.00000000 0.00000000 0.42407900 1 O2- O2 6 0.00000000 0.00000000 0.37980233 1 |
2Â¥2026-02-16 06:21:57














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