The structure described by RbCuF3 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, and faces with eight equivalent Cu(1)F6 octahedra. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the second F site, F(2) is bonded in a linear geometry to four equivalent Rb(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.787
_cell_length_b   5.785
_cell_length_c   5.785
_cell_angle_alpha   94.271
_cell_angle_beta   117.556
_cell_angle_gamma   117.556
_symmetry_Int_Tables_number   1
_cell_volume   141.625
_cell_formula_units_Z   2
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
  Rb  Rb0  1  0.000  0.750  0.750  1.0
  Rb  Rb1  1  0.000  0.250  0.250  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.058  0.279  0.779  1.0
  F  F5  1  0.500  0.779  0.721  1.0
  F  F6  1  0.500  0.221  0.279  1.0
  F  F7  1  0.942  0.721  0.221  1.0
  F  F8  1  0.500  0.750  0.250  1.0
  F  F9  1  0.500  0.250  0.750  1.0
[/CIF]
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The structure described by RbCuF3 crystallizes in the tetragonal I4/mcm space group. Rb(1) is bonded to four equivalent F(2) and eight equivalent F(1) atoms to form RbF12 cuboctahedra that share corners with twelve equivalent Rb(1)F12 cuboctahedra, faces with six equivalent Rb(1)F12 cuboctahedra, and faces with eight equivalent Cu(1)F6 octahedra. Cu(1) is bonded to two equivalent F(2) and four equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent Rb(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. There are two inequivalent F sites. In the first F site, F(1) is bonded to four equivalent Rb(1) and two equivalent Cu(1) atoms to form a mixture of distorted face, edge, and corner-sharing FRb4Cu2 octahedra. The corner-sharing octahedral tilt angles range from 0-70°. In the second F site, F(2) is bonded in a linear geometry to four equivalent Rb(1) and two equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_RbCuF3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.787
_cell_length_b   5.785
_cell_length_c   5.785
_cell_angle_alpha   94.271
_cell_angle_beta   117.556
_cell_angle_gamma   117.556
_symmetry_Int_Tables_number   1
_cell_volume   141.625
_cell_formula_units_Z   2
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
  Rb  Rb0  1  0.000  0.750  0.750  1.0
  Rb  Rb1  1  0.000  0.250  0.250  1.0
  Cu  Cu2  1  0.500  0.000  0.500  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  F  F4  1  0.058  0.279  0.779  1.0
  F  F5  1  0.500  0.779  0.721  1.0
  F  F6  1  0.500  0.221  0.279  1.0
  F  F7  1  0.942  0.721  0.221  1.0
  F  F8  1  0.500  0.750  0.250  1.0
  F  F9  1  0.500  0.250  0.750  1.0
[/CIF]
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