The material structure described by AcCuO2F crystallizes in the tetragonal I4/mcm space group. Ac(1) is bonded to eight equivalent O(1) and four equivalent F(1) atoms to form distorted AcO8F4 cuboctahedra that share corners with twelve equivalent Ac(1)O8F4 cuboctahedra, faces with six equivalent Ac(1)O8F4 cuboctahedra, and faces with eight equivalent Cu(1)O4F2 octahedra. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with six equivalent Cu(1)O4F2 octahedra and faces with eight equivalent Ac(1)O8F4 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-21°. O(1) is bonded in a 4-coordinate geometry to four equivalent Ac(1) and two equivalent Cu(1) atoms. F(1) is bonded to four equivalent Ac(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing FAc4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_AcCuO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.716
_cell_length_b   5.716
_cell_length_c   5.716
_cell_angle_alpha   120.785
_cell_angle_beta   120.785
_cell_angle_gamma   88.645
_symmetry_Int_Tables_number   1
_cell_volume   130.416
_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
  Ac  Ac0  1  0.250  0.750  0.500  1.0
  Ac  Ac1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.295  0.795  0.091  1.0
  O  O5  1  0.795  0.705  0.500  1.0
  O  O6  1  0.705  0.205  0.909  1.0
  O  O7  1  0.205  0.295  0.500  1.0
  F  F8  1  0.250  0.250  0.000  1.0
  F  F9  1  0.750  0.750  0.000  1.0
[/CIF]
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The material structure described by AcCuO2F crystallizes in the tetragonal I4/mcm space group. Ac(1) is bonded to eight equivalent O(1) and four equivalent F(1) atoms to form distorted AcO8F4 cuboctahedra that share corners with twelve equivalent Ac(1)O8F4 cuboctahedra, faces with six equivalent Ac(1)O8F4 cuboctahedra, and faces with eight equivalent Cu(1)O4F2 octahedra. Cu(1) is bonded to four equivalent O(1) and two equivalent F(1) atoms to form CuO4F2 octahedra that share corners with six equivalent Cu(1)O4F2 octahedra and faces with eight equivalent Ac(1)O8F4 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-21°. O(1) is bonded in a 4-coordinate geometry to four equivalent Ac(1) and two equivalent Cu(1) atoms. F(1) is bonded to four equivalent Ac(1) and two equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing FAc4Cu2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_AcCuO2F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.716
_cell_length_b   5.716
_cell_length_c   5.716
_cell_angle_alpha   120.785
_cell_angle_beta   120.785
_cell_angle_gamma   88.645
_symmetry_Int_Tables_number   1
_cell_volume   130.416
_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
  Ac  Ac0  1  0.250  0.750  0.500  1.0
  Ac  Ac1  1  0.750  0.250  0.500  1.0
  Cu  Cu2  1  0.000  0.000  0.000  1.0
  Cu  Cu3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.295  0.795  0.091  1.0
  O  O5  1  0.795  0.705  0.500  1.0
  O  O6  1  0.705  0.205  0.909  1.0
  O  O7  1  0.205  0.295  0.500  1.0
  F  F8  1  0.250  0.250  0.000  1.0
  F  F9  1  0.750  0.750  0.000  1.0
[/CIF]
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