The material structure described by Na2ScCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent F(1) atoms to form NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Sc(1)F6 octahedra, and faces with four equivalent Cu(1)F6 octahedra. Sc(1) is bonded to six equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to four equivalent Na(1), one Sc(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Na2ScCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.938
_cell_length_c   5.938
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   148.070
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.250  0.250  0.250  1.0
  Sc  Sc2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.760  0.240  0.240  1.0
  F  F5  1  0.240  0.240  0.760  1.0
  F  F6  1  0.240  0.760  0.760  1.0
  F  F7  1  0.240  0.760  0.240  1.0
  F  F8  1  0.760  0.240  0.760  1.0
  F  F9  1  0.760  0.760  0.240  1.0
[/CIF]
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The material structure described by Na2ScCuF6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. Na(1) is bonded to twelve equivalent F(1) atoms to form NaF12 cuboctahedra that share corners with twelve equivalent Na(1)F12 cuboctahedra, faces with six equivalent Na(1)F12 cuboctahedra, faces with four equivalent Sc(1)F6 octahedra, and faces with four equivalent Cu(1)F6 octahedra. Sc(1) is bonded to six equivalent F(1) atoms to form ScF6 octahedra that share corners with six equivalent Cu(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded to six equivalent F(1) atoms to form CuF6 octahedra that share corners with six equivalent Sc(1)F6 octahedra and faces with eight equivalent Na(1)F12 cuboctahedra. The corner-sharing octahedra are not tilted. F(1) is bonded in a linear geometry to four equivalent Na(1), one Sc(1), and one Cu(1) atom. is represented by the CIF card [CIF]
data_Na2ScCuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.938
_cell_length_b   5.938
_cell_length_c   5.938
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   148.070
_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
  Na  Na0  1  0.750  0.750  0.750  1.0
  Na  Na1  1  0.250  0.250  0.250  1.0
  Sc  Sc2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.500  1.0
  F  F4  1  0.760  0.240  0.240  1.0
  F  F5  1  0.240  0.240  0.760  1.0
  F  F6  1  0.240  0.760  0.760  1.0
  F  F7  1  0.240  0.760  0.240  1.0
  F  F8  1  0.760  0.240  0.760  1.0
  F  F9  1  0.760  0.760  0.240  1.0
[/CIF]
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