The structure described by BaCuF4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(3), three equivalent F(1), three equivalent F(2), and three equivalent F(4) atoms. Cu(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 15-25°. There are four inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing FBa3Cu2 trigonal bipyramids. In the second F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_BaCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.515
_cell_length_b   5.518
_cell_length_c   7.321
_cell_angle_alpha   90.000
_cell_angle_beta   107.958
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.503
_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
  Ba  Ba0  1  0.134  0.505  0.269  1.0
  Ba  Ba1  1  0.866  0.005  0.731  1.0
  Cu  Cu2  1  0.407  0.529  0.813  1.0
  Cu  Cu3  1  0.593  0.029  0.187  1.0
  F  F4  1  0.928  0.525  0.856  1.0
  F  F5  1  0.072  0.025  0.144  1.0
  F  F6  1  0.325  0.257  0.650  1.0
  F  F7  1  0.675  0.757  0.350  1.0
  F  F8  1  0.521  0.333  0.041  1.0
  F  F9  1  0.479  0.833  0.959  1.0
  F  F10  1  0.699  0.244  0.398  1.0
  F  F11  1  0.301  0.744  0.602  1.0
[/CIF]
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The structure described by BaCuF4 crystallizes in the orthorhombic Cmc2_1 space group. Ba(1) is bonded in a 11-coordinate geometry to two equivalent F(3), three equivalent F(1), three equivalent F(2), and three equivalent F(4) atoms. Cu(1) is bonded to one F(2), one F(4), two equivalent F(1), and two equivalent F(3) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 15-25°. There are four inequivalent F sites. In the first F site, F(1) is bonded to three equivalent Ba(1) and two equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing FBa3Cu2 trigonal bipyramids. In the second F site, F(2) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted bent 150 degrees geometry to two equivalent Ba(1) and two equivalent Cu(1) atoms. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Cu(1) atom. is represented by the CIF card [CIF]
data_BaCuF4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.515
_cell_length_b   5.518
_cell_length_c   7.321
_cell_angle_alpha   90.000
_cell_angle_beta   107.958
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   173.503
_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
  Ba  Ba0  1  0.134  0.505  0.269  1.0
  Ba  Ba1  1  0.866  0.005  0.731  1.0
  Cu  Cu2  1  0.407  0.529  0.813  1.0
  Cu  Cu3  1  0.593  0.029  0.187  1.0
  F  F4  1  0.928  0.525  0.856  1.0
  F  F5  1  0.072  0.025  0.144  1.0
  F  F6  1  0.325  0.257  0.650  1.0
  F  F7  1  0.675  0.757  0.350  1.0
  F  F8  1  0.521  0.333  0.041  1.0
  F  F9  1  0.479  0.833  0.959  1.0
  F  F10  1  0.699  0.244  0.398  1.0
  F  F11  1  0.301  0.744  0.602  1.0
[/CIF]
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