The material structure described by Cs2SnCu3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with two equivalent Sn(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-46°. Sn(1) is bonded to six equivalent F(2) atoms to form SnF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cu(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Cs2Cu3SnF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.141
_cell_length_b   8.141
_cell_length_c   8.141
_cell_angle_alpha   52.572
_cell_angle_beta   52.572
_cell_angle_gamma   52.572
_symmetry_Int_Tables_number   1
_cell_volume   315.035
_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
  Cs  Cs0  1  0.894  0.894  0.894  1.0
  Cs  Cs1  1  0.106  0.106  0.106  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Sn  Sn5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.813  0.419  0.813  1.0
  F  F7  1  0.813  0.813  0.419  1.0
  F  F8  1  0.419  0.813  0.813  1.0
  F  F9  1  0.187  0.581  0.187  1.0
  F  F10  1  0.187  0.187  0.581  1.0
  F  F11  1  0.581  0.187  0.187  1.0
  F  F12  1  0.420  0.820  0.420  1.0
  F  F13  1  0.420  0.420  0.820  1.0
  F  F14  1  0.820  0.420  0.420  1.0
  F  F15  1  0.580  0.180  0.580  1.0
  F  F16  1  0.580  0.580  0.180  1.0
  F  F17  1  0.180  0.580  0.580  1.0
[/CIF]
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The material structure described by Cs2SnCu3F12 crystallizes in the trigonal R-3m space group. Cs(1) is bonded in a 6-coordinate geometry to three equivalent F(1) and three equivalent F(2) atoms. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with two equivalent Sn(1)F6 octahedra and corners with four equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 41-46°. Sn(1) is bonded to six equivalent F(2) atoms to form SnF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles are 46°. There are two inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 150 degrees geometry to one Cs(1) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cu(1), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Cs2Cu3SnF12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.141
_cell_length_b   8.141
_cell_length_c   8.141
_cell_angle_alpha   52.572
_cell_angle_beta   52.572
_cell_angle_gamma   52.572
_symmetry_Int_Tables_number   1
_cell_volume   315.035
_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
  Cs  Cs0  1  0.894  0.894  0.894  1.0
  Cs  Cs1  1  0.106  0.106  0.106  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.500  0.500  1.0
  Cu  Cu4  1  0.500  0.000  0.500  1.0
  Sn  Sn5  1  0.500  0.500  0.500  1.0
  F  F6  1  0.813  0.419  0.813  1.0
  F  F7  1  0.813  0.813  0.419  1.0
  F  F8  1  0.419  0.813  0.813  1.0
  F  F9  1  0.187  0.581  0.187  1.0
  F  F10  1  0.187  0.187  0.581  1.0
  F  F11  1  0.581  0.187  0.187  1.0
  F  F12  1  0.420  0.820  0.420  1.0
  F  F13  1  0.420  0.420  0.820  1.0
  F  F14  1  0.820  0.420  0.420  1.0
  F  F15  1  0.580  0.180  0.580  1.0
  F  F16  1  0.580  0.580  0.180  1.0
  F  F17  1  0.180  0.580  0.580  1.0
[/CIF]
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