The crystal structure described by BaFeCuF7 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 12-coordinate geometry to one F(4), one F(6), two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(5), and two equivalent F(7) atoms. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(7), and two equivalent F(6) atoms to form FeF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra, corners with two equivalent Fe(1)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Cu(1) is bonded to one F(1), one F(2), one F(5), one F(7), and two equivalent F(4) atoms to form distorted CuF6 octahedra that share  a cornercorner with one Fe(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Cu(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Fe(1) atoms. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFeCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.446
_cell_length_b   7.446
_cell_length_c   5.734
_cell_angle_alpha   69.432
_cell_angle_beta   69.432
_cell_angle_gamma   86.395
_symmetry_Int_Tables_number   1
_cell_volume   277.993
_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  0.688  0.325  0.259  1.0
  Ba  Ba1  1  0.325  0.688  0.759  1.0
  Fe  Fe2  1  0.301  0.081  0.119  1.0
  Fe  Fe3  1  0.081  0.301  0.619  1.0
  Cu  Cu4  1  0.717  0.914  0.886  1.0
  Cu  Cu5  1  0.914  0.717  0.386  1.0
  F  F6  1  0.969  0.516  0.738  1.0
  F  F7  1  0.181  0.814  0.278  1.0
  F  F8  1  0.330  0.415  0.521  1.0
  F  F9  1  0.943  0.802  0.011  1.0
  F  F10  1  0.585  0.674  0.992  1.0
  F  F11  1  0.516  0.969  0.238  1.0
  F  F12  1  0.415  0.330  0.021  1.0
  F  F13  1  0.084  0.177  0.995  1.0
  F  F14  1  0.674  0.585  0.492  1.0
  F  F15  1  0.042  0.437  0.288  1.0
  F  F16  1  0.802  0.943  0.511  1.0
  F  F17  1  0.437  0.042  0.788  1.0
  F  F18  1  0.177  0.084  0.495  1.0
  F  F19  1  0.814  0.181  0.778  1.0
[/CIF]
.
The crystal structure described by BaFeCuF7 crystallizes in the monoclinic Cc space group. Ba(1) is bonded in a 12-coordinate geometry to one F(4), one F(6), two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(5), and two equivalent F(7) atoms. Fe(1) is bonded to one F(1), one F(2), one F(3), one F(7), and two equivalent F(6) atoms to form FeF6 octahedra that share  a cornercorner with one Cu(1)F6 octahedra, corners with two equivalent Fe(1)F6 octahedra, and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. Cu(1) is bonded to one F(1), one F(2), one F(5), one F(7), and two equivalent F(4) atoms to form distorted CuF6 octahedra that share  a cornercorner with one Fe(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and  an edgeedge with one Fe(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 49-59°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a distorted bent 120 degrees geometry to two equivalent Ba(1), one Fe(1), and one Cu(1) atom. In the third F site, F(3) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Fe(1) atom. In the fourth F site, F(4) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Cu(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted bent 120 degrees geometry to one Ba(1) and two equivalent Fe(1) atoms. In the seventh F site, F(7) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Fe(1), and one Cu(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaFeCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.446
_cell_length_b   7.446
_cell_length_c   5.734
_cell_angle_alpha   69.432
_cell_angle_beta   69.432
_cell_angle_gamma   86.395
_symmetry_Int_Tables_number   1
_cell_volume   277.993
_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  0.688  0.325  0.259  1.0
  Ba  Ba1  1  0.325  0.688  0.759  1.0
  Fe  Fe2  1  0.301  0.081  0.119  1.0
  Fe  Fe3  1  0.081  0.301  0.619  1.0
  Cu  Cu4  1  0.717  0.914  0.886  1.0
  Cu  Cu5  1  0.914  0.717  0.386  1.0
  F  F6  1  0.969  0.516  0.738  1.0
  F  F7  1  0.181  0.814  0.278  1.0
  F  F8  1  0.330  0.415  0.521  1.0
  F  F9  1  0.943  0.802  0.011  1.0
  F  F10  1  0.585  0.674  0.992  1.0
  F  F11  1  0.516  0.969  0.238  1.0
  F  F12  1  0.415  0.330  0.021  1.0
  F  F13  1  0.084  0.177  0.995  1.0
  F  F14  1  0.674  0.585  0.492  1.0
  F  F15  1  0.042  0.437  0.288  1.0
  F  F16  1  0.802  0.943  0.511  1.0
  F  F17  1  0.437  0.042  0.788  1.0
  F  F18  1  0.177  0.084  0.495  1.0
  F  F19  1  0.814  0.181  0.778  1.0
[/CIF]
.