The material structure described by YCuF5 crystallizes in the orthorhombic Immm space group. Y(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded in a distorted linear geometry to two equivalent F(2) and four F(1,1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Y(1) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Y(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fourth F site, F(1) is bonded in a trigonal planar geometry to one Y(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_YCuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.729
_cell_length_b   5.729
_cell_length_c   5.729
_cell_angle_alpha   136.648
_cell_angle_beta   105.309
_cell_angle_gamma   90.506
_symmetry_Int_Tables_number   1
_cell_volume   118.654
_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
  Y  Y0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.813  0.500  0.313  1.0
  F  F3  1  0.187  0.500  0.687  1.0
  F  F4  1  0.226  0.226  0.000  1.0
  F  F5  1  0.774  0.774  0.000  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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The material structure described by YCuF5 crystallizes in the orthorhombic Immm space group. Y(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form corner-sharing YF6 octahedra. The corner-sharing octahedra are not tilted. Cu(1) is bonded in a distorted linear geometry to two equivalent F(2) and four F(1,1) atoms. There are four inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Y(1) and two equivalent Cu(1) atoms. In the second F site, F(2) is bonded in a linear geometry to one Y(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a linear geometry to two equivalent Y(1) atoms. In the fourth F site, F(1) is bonded in a trigonal planar geometry to one Y(1) and two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_YCuF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.729
_cell_length_b   5.729
_cell_length_c   5.729
_cell_angle_alpha   136.648
_cell_angle_beta   105.309
_cell_angle_gamma   90.506
_symmetry_Int_Tables_number   1
_cell_volume   118.654
_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
  Y  Y0  1  0.500  0.500  0.000  1.0
  Cu  Cu1  1  0.000  0.000  0.000  1.0
  F  F2  1  0.813  0.500  0.313  1.0
  F  F3  1  0.187  0.500  0.687  1.0
  F  F4  1  0.226  0.226  0.000  1.0
  F  F5  1  0.774  0.774  0.000  1.0
  F  F6  1  0.500  0.000  0.500  1.0
[/CIF]
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