The structure described by LaCuO2F crystallizes in the tetragonal I4/mcm space group. La(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent F(1) atoms. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form corner-sharing CuO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Cu(1) atoms. F(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing FLa4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCuO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.627
_cell_length_b   5.627
_cell_length_c   5.627
_cell_angle_alpha   120.427
_cell_angle_beta   120.427
_cell_angle_gamma   89.262
_symmetry_Int_Tables_number   1
_cell_volume   125.150
_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
  La  La0  1  0.750  0.250  0.500  1.0
  La  La1  1  0.250  0.750  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.811  0.311  0.122  1.0
  O  O5  1  0.311  0.189  0.500  1.0
  O  O6  1  0.189  0.689  0.878  1.0
  O  O7  1  0.689  0.811  0.500  1.0
  F  F8  1  0.750  0.750  0.000  1.0
  F  F9  1  0.250  0.250  0.000  1.0
[/CIF]
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The structure described by LaCuO2F crystallizes in the tetragonal I4/mcm space group. La(1) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent F(1) atoms. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form corner-sharing CuO4F2 octahedra. The corner-sharing octahedral tilt angles range from 0-27°. O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Cu(1) atoms. F(1) is bonded to four equivalent La(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing FLa4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaCuO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.627
_cell_length_b   5.627
_cell_length_c   5.627
_cell_angle_alpha   120.427
_cell_angle_beta   120.427
_cell_angle_gamma   89.262
_symmetry_Int_Tables_number   1
_cell_volume   125.150
_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
  La  La0  1  0.750  0.250  0.500  1.0
  La  La1  1  0.250  0.750  0.500  1.0
  Cu  Cu2  1  0.500  0.500  0.000  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.811  0.311  0.122  1.0
  O  O5  1  0.311  0.189  0.500  1.0
  O  O6  1  0.189  0.689  0.878  1.0
  O  O7  1  0.689  0.811  0.500  1.0
  F  F8  1  0.750  0.750  0.000  1.0
  F  F9  1  0.250  0.250  0.000  1.0
[/CIF]
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