The material described by Cu3PF12 is High-temperature superconductor-derived structured and crystallizes in the cubic Im-3m space group. Cu(1) is bonded to two equivalent F(2) and four F(1,1,1,1) atoms to form CuF6 octahedra that share corners with two equivalent P(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to six equivalent F(2) atoms to form PF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are thirteen inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the third F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the fourth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the fifth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the sixth F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the seventh F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the eighth F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the ninth F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the tenth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the eleventh F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the twelfth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the thirteenth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cu3PF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.490
_cell_length_b   6.490
_cell_length_c   6.490
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   210.476
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  P  P3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.500  0.250  0.750  1.0
  F  F5  1  0.786  0.786  0.000  1.0
  F  F6  1  0.786  0.000  0.786  1.0
  F  F7  1  0.214  0.000  0.214  1.0
  F  F8  1  0.000  0.214  0.214  1.0
  F  F9  1  0.214  0.214  0.000  1.0
  F  F10  1  0.000  0.786  0.786  1.0
  F  F11  1  0.500  0.750  0.250  1.0
  F  F12  1  0.750  0.500  0.250  1.0
  F  F13  1  0.250  0.500  0.750  1.0
  F  F14  1  0.750  0.250  0.500  1.0
  F  F15  1  0.250  0.750  0.500  1.0
[/CIF]
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The material described by Cu3PF12 is High-temperature superconductor-derived structured and crystallizes in the cubic Im-3m space group. Cu(1) is bonded to two equivalent F(2) and four F(1,1,1,1) atoms to form CuF6 octahedra that share corners with two equivalent P(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedra are not tilted. P(1) is bonded to six equivalent F(2) atoms to form PF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedra are not tilted. There are thirteen inequivalent F sites. In the first F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the third F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the fourth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the fifth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the sixth F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the seventh F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the eighth F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the ninth F site, F(2) is bonded in a linear geometry to one Cu(1) and one P(1) atom. In the tenth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the eleventh F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the twelfth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. In the thirteenth F site, F(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_Cu3PF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.490
_cell_length_b   6.490
_cell_length_c   6.490
_cell_angle_alpha   109.471
_cell_angle_beta   109.471
_cell_angle_gamma   109.471
_symmetry_Int_Tables_number   1
_cell_volume   210.476
_cell_formula_units_Z   1
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  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.500  0.000  0.500  1.0
  Cu  Cu2  1  0.000  0.500  0.500  1.0
  P  P3  1  0.000  0.000  0.000  1.0
  F  F4  1  0.500  0.250  0.750  1.0
  F  F5  1  0.786  0.786  0.000  1.0
  F  F6  1  0.786  0.000  0.786  1.0
  F  F7  1  0.214  0.000  0.214  1.0
  F  F8  1  0.000  0.214  0.214  1.0
  F  F9  1  0.214  0.214  0.000  1.0
  F  F10  1  0.000  0.786  0.786  1.0
  F  F11  1  0.500  0.750  0.250  1.0
  F  F12  1  0.750  0.500  0.250  1.0
  F  F13  1  0.250  0.500  0.750  1.0
  F  F14  1  0.750  0.250  0.500  1.0
  F  F15  1  0.250  0.750  0.500  1.0
[/CIF]
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