The material structure described by SrNb2CuO6F crystallizes in the tetragonal I-4m2 space group. Sr(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent F(1) atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom. Cu(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing CuO4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. F(1) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing FSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_SrNb2CuO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.708
_cell_length_b   10.708
_cell_length_c   10.708
_cell_angle_alpha   159.232
_cell_angle_beta   159.232
_cell_angle_gamma   29.536
_symmetry_Int_Tables_number   1
_cell_volume   154.263
_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
  Sr  Sr0  1  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.619  0.619  0.000  1.0
  Nb  Nb2  1  0.381  0.381  0.000  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.708  0.708  0.000  1.0
  O  O5  1  0.592  0.092  0.500  1.0
  O  O6  1  0.908  0.408  0.500  1.0
  O  O7  1  0.292  0.292  0.000  1.0
  O  O8  1  0.093  0.593  0.500  1.0
  O  O9  1  0.407  0.907  0.500  1.0
  F  F10  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by SrNb2CuO6F crystallizes in the tetragonal I-4m2 space group. Sr(1) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent F(1) atoms to form a mixture of face and corner-sharing SrO8F4 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(1), two equivalent O(2), two equivalent O(3), and one F(1) atom. Cu(1) is bonded to four equivalent O(1) atoms to form distorted corner-sharing CuO4 trigonal pyramids. There are three inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Nb(1) and two equivalent Cu(1) atoms. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Sr(1) and two equivalent Nb(1) atoms. F(1) is bonded to four equivalent Sr(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing FSr4Nb2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_SrNb2CuO6F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.708
_cell_length_b   10.708
_cell_length_c   10.708
_cell_angle_alpha   159.232
_cell_angle_beta   159.232
_cell_angle_gamma   29.536
_symmetry_Int_Tables_number   1
_cell_volume   154.263
_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
  Sr  Sr0  1  0.000  0.000  0.000  1.0
  Nb  Nb1  1  0.619  0.619  0.000  1.0
  Nb  Nb2  1  0.381  0.381  0.000  1.0
  Cu  Cu3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.708  0.708  0.000  1.0
  O  O5  1  0.592  0.092  0.500  1.0
  O  O6  1  0.908  0.408  0.500  1.0
  O  O7  1  0.292  0.292  0.000  1.0
  O  O8  1  0.093  0.593  0.500  1.0
  O  O9  1  0.407  0.907  0.500  1.0
  F  F10  1  0.500  0.500  0.000  1.0
[/CIF]
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