The compound described by Sr2CuF6 crystallizes in the tetragonal P-4b2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Cu(1) atom. In the second F site, F(2) is bonded to two equivalent Sr(1) and two equivalent Sr(2) atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Sr(2) and one Cu(2) atom. is represented by the CIF card [CIF]
data_Sr2CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   5.813
_cell_length_c   16.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   560.390
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.000  0.500  0.162  1.0
  Sr  Sr1  1  0.500  0.000  0.838  1.0
  Sr  Sr2  1  0.000  0.500  0.838  1.0
  Sr  Sr3  1  0.500  0.000  0.162  1.0
  Sr  Sr4  1  0.000  0.000  0.339  1.0
  Sr  Sr5  1  0.000  0.000  0.661  1.0
  Sr  Sr6  1  0.500  0.500  0.661  1.0
  Sr  Sr7  1  0.500  0.500  0.339  1.0
  Cu  Cu8  1  0.000  0.000  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.000  0.500  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.500  1.0
  F  F12  1  0.328  0.328  0.081  1.0
  F  F13  1  0.328  0.672  0.919  1.0
  F  F14  1  0.672  0.328  0.919  1.0
  F  F15  1  0.672  0.672  0.081  1.0
  F  F16  1  0.828  0.828  0.919  1.0
  F  F17  1  0.172  0.172  0.919  1.0
  F  F18  1  0.172  0.828  0.081  1.0
  F  F19  1  0.828  0.172  0.081  1.0
  F  F20  1  0.242  0.251  0.251  1.0
  F  F21  1  0.251  0.758  0.749  1.0
  F  F22  1  0.749  0.242  0.749  1.0
  F  F23  1  0.758  0.749  0.251  1.0
  F  F24  1  0.751  0.742  0.749  1.0
  F  F25  1  0.249  0.258  0.749  1.0
  F  F26  1  0.258  0.751  0.251  1.0
  F  F27  1  0.742  0.249  0.251  1.0
  F  F28  1  0.335  0.167  0.419  1.0
  F  F29  1  0.167  0.665  0.581  1.0
  F  F30  1  0.833  0.335  0.581  1.0
  F  F31  1  0.665  0.833  0.419  1.0
  F  F32  1  0.667  0.835  0.581  1.0
  F  F33  1  0.333  0.165  0.581  1.0
  F  F34  1  0.165  0.667  0.419  1.0
  F  F35  1  0.835  0.333  0.419  1.0
[/CIF]
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The compound described by Sr2CuF6 crystallizes in the tetragonal P-4b2 space group. There are two inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent F(2) and four equivalent F(3) atoms. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded in a distorted tetrahedral geometry to four equivalent F(1) atoms. In the second Cu site, Cu(2) is bonded in a square co-planar geometry to four equivalent F(3) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a distorted trigonal planar geometry to two equivalent Sr(1) and one Cu(1) atom. In the second F site, F(2) is bonded to two equivalent Sr(1) and two equivalent Sr(2) atoms to form a mixture of corner and edge-sharing FSr4 tetrahedra. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to two equivalent Sr(2) and one Cu(2) atom. is represented by the CIF card [CIF]
data_Sr2CuF6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.813
_cell_length_b   5.813
_cell_length_c   16.585
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   560.390
_cell_formula_units_Z   4
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
  Sr  Sr0  1  0.000  0.500  0.162  1.0
  Sr  Sr1  1  0.500  0.000  0.838  1.0
  Sr  Sr2  1  0.000  0.500  0.838  1.0
  Sr  Sr3  1  0.500  0.000  0.162  1.0
  Sr  Sr4  1  0.000  0.000  0.339  1.0
  Sr  Sr5  1  0.000  0.000  0.661  1.0
  Sr  Sr6  1  0.500  0.500  0.661  1.0
  Sr  Sr7  1  0.500  0.500  0.339  1.0
  Cu  Cu8  1  0.000  0.000  0.000  1.0
  Cu  Cu9  1  0.500  0.500  0.000  1.0
  Cu  Cu10  1  0.000  0.500  0.500  1.0
  Cu  Cu11  1  0.500  0.000  0.500  1.0
  F  F12  1  0.328  0.328  0.081  1.0
  F  F13  1  0.328  0.672  0.919  1.0
  F  F14  1  0.672  0.328  0.919  1.0
  F  F15  1  0.672  0.672  0.081  1.0
  F  F16  1  0.828  0.828  0.919  1.0
  F  F17  1  0.172  0.172  0.919  1.0
  F  F18  1  0.172  0.828  0.081  1.0
  F  F19  1  0.828  0.172  0.081  1.0
  F  F20  1  0.242  0.251  0.251  1.0
  F  F21  1  0.251  0.758  0.749  1.0
  F  F22  1  0.749  0.242  0.749  1.0
  F  F23  1  0.758  0.749  0.251  1.0
  F  F24  1  0.751  0.742  0.749  1.0
  F  F25  1  0.249  0.258  0.749  1.0
  F  F26  1  0.258  0.751  0.251  1.0
  F  F27  1  0.742  0.249  0.251  1.0
  F  F28  1  0.335  0.167  0.419  1.0
  F  F29  1  0.167  0.665  0.581  1.0
  F  F30  1  0.833  0.335  0.581  1.0
  F  F31  1  0.665  0.833  0.419  1.0
  F  F32  1  0.667  0.835  0.581  1.0
  F  F33  1  0.333  0.165  0.581  1.0
  F  F34  1  0.165  0.667  0.419  1.0
  F  F35  1  0.835  0.333  0.419  1.0
[/CIF]
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