The material described by Ba2Cu5F14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), one F(5), one F(6), two equivalent F(3), and two equivalent F(7) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(2), two equivalent F(5), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Cu site, Cu(2) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of distorted corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. In the third Cu site, Cu(3) is bonded to one F(1), one F(3), one F(4), one F(6), and two equivalent F(7) atoms to form a mixture of distorted corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 46-71°. There are seven inequivalent F sites. In the first F site, F(2) is bonded in a 4-coordinate geometry to one Ba(1), one Cu(1), and two equivalent Cu(2) atoms. In the second F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Cu(3) atom. In the third F site, F(4) is bonded in a 4-coordinate geometry to one Ba(1), one Cu(3), and two equivalent Cu(2) atoms. In the fourth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one Cu(2) atom. In the fifth F site, F(6) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(1), and one Cu(3) atom. In the sixth F site, F(7) is bonded to two equivalent Ba(1) and two equivalent Cu(3) atoms to form a mixture of distorted corner and edge-sharing FBa2Cu2 trigonal pyramids. In the seventh F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one Cu(3) atom. is represented by the CIF file [CIF]
data_Ba2Cu5F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.714
_cell_length_b   9.832
_cell_length_c   10.492
_cell_angle_alpha   114.800
_cell_angle_beta   90.000
_cell_angle_gamma   109.966
_symmetry_Int_Tables_number   1
_cell_volume   582.575
_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  0.780  0.325  0.630  1.0
  Ba  Ba1  1  0.455  0.675  0.870  1.0
  Ba  Ba2  1  0.220  0.675  0.370  1.0
  Ba  Ba3  1  0.545  0.325  0.130  1.0
  Cu  Cu4  1  0.646  0.000  0.750  1.0
  Cu  Cu5  1  0.354  0.000  0.250  1.0
  Cu  Cu6  1  0.177  0.070  0.640  1.0
  Cu  Cu7  1  0.107  0.930  0.860  1.0
  Cu  Cu8  1  0.823  0.930  0.360  1.0
  Cu  Cu9  1  0.893  0.070  0.140  1.0
  Cu  Cu10  1  0.295  0.351  0.493  1.0
  Cu  Cu11  1  0.944  0.649  0.007  1.0
  Cu  Cu12  1  0.705  0.649  0.507  1.0
  Cu  Cu13  1  0.056  0.351  0.993  1.0
  F  F14  1  0.017  0.721  0.861  1.0
  F  F15  1  0.296  0.279  0.639  1.0
  F  F16  1  0.983  0.279  0.139  1.0
  F  F17  1  0.704  0.721  0.361  1.0
  F  F18  1  0.114  0.929  0.367  1.0
  F  F19  1  0.184  0.071  0.133  1.0
  F  F20  1  0.886  0.071  0.633  1.0
  F  F21  1  0.816  0.929  0.867  1.0
  F  F22  1  0.829  0.501  0.395  1.0
  F  F23  1  0.329  0.499  0.105  1.0
  F  F24  1  0.171  0.499  0.605  1.0
  F  F25  1  0.671  0.501  0.895  1.0
  F  F26  1  0.059  0.847  0.611  1.0
  F  F27  1  0.212  0.153  0.889  1.0
  F  F28  1  0.537  0.933  0.356  1.0
  F  F29  1  0.604  0.067  0.144  1.0
  F  F30  1  0.463  0.067  0.644  1.0
  F  F31  1  0.396  0.933  0.856  1.0
  F  F32  1  0.541  0.781  0.603  1.0
  F  F33  1  0.760  0.219  0.897  1.0
  F  F34  1  0.459  0.219  0.397  1.0
  F  F35  1  0.240  0.781  0.103  1.0
  F  F36  1  0.644  0.555  0.637  1.0
  F  F37  1  0.089  0.445  0.863  1.0
  F  F38  1  0.356  0.445  0.363  1.0
  F  F39  1  0.911  0.555  0.137  1.0
  F  F40  1  0.788  0.847  0.111  1.0
  F  F41  1  0.941  0.153  0.389  1.0
[/CIF]
.
The material described by Ba2Cu5F14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 8-coordinate geometry to one F(2), one F(4), one F(5), one F(6), two equivalent F(3), and two equivalent F(7) atoms. There are three inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(2), two equivalent F(5), and two equivalent F(6) atoms to form corner-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 44-58°. In the second Cu site, Cu(2) is bonded to one F(1), one F(5), two equivalent F(2), and two equivalent F(4) atoms to form a mixture of distorted corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 44-71°. In the third Cu site, Cu(3) is bonded to one F(1), one F(3), one F(4), one F(6), and two equivalent F(7) atoms to form a mixture of distorted corner and edge-sharing CuF6 octahedra. The corner-sharing octahedral tilt angles range from 46-71°. There are seven inequivalent F sites. In the first F site, F(2) is bonded in a 4-coordinate geometry to one Ba(1), one Cu(1), and two equivalent Cu(2) atoms. In the second F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and one Cu(3) atom. In the third F site, F(4) is bonded in a 4-coordinate geometry to one Ba(1), one Cu(3), and two equivalent Cu(2) atoms. In the fourth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one Cu(1), and one Cu(2) atom. In the fifth F site, F(6) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(1), and one Cu(3) atom. In the sixth F site, F(7) is bonded to two equivalent Ba(1) and two equivalent Cu(3) atoms to form a mixture of distorted corner and edge-sharing FBa2Cu2 trigonal pyramids. In the seventh F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Cu(2) and one Cu(3) atom. is represented by the CIF file [CIF]
data_Ba2Cu5F14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.714
_cell_length_b   9.832
_cell_length_c   10.492
_cell_angle_alpha   114.800
_cell_angle_beta   90.000
_cell_angle_gamma   109.966
_symmetry_Int_Tables_number   1
_cell_volume   582.575
_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  0.780  0.325  0.630  1.0
  Ba  Ba1  1  0.455  0.675  0.870  1.0
  Ba  Ba2  1  0.220  0.675  0.370  1.0
  Ba  Ba3  1  0.545  0.325  0.130  1.0
  Cu  Cu4  1  0.646  0.000  0.750  1.0
  Cu  Cu5  1  0.354  0.000  0.250  1.0
  Cu  Cu6  1  0.177  0.070  0.640  1.0
  Cu  Cu7  1  0.107  0.930  0.860  1.0
  Cu  Cu8  1  0.823  0.930  0.360  1.0
  Cu  Cu9  1  0.893  0.070  0.140  1.0
  Cu  Cu10  1  0.295  0.351  0.493  1.0
  Cu  Cu11  1  0.944  0.649  0.007  1.0
  Cu  Cu12  1  0.705  0.649  0.507  1.0
  Cu  Cu13  1  0.056  0.351  0.993  1.0
  F  F14  1  0.017  0.721  0.861  1.0
  F  F15  1  0.296  0.279  0.639  1.0
  F  F16  1  0.983  0.279  0.139  1.0
  F  F17  1  0.704  0.721  0.361  1.0
  F  F18  1  0.114  0.929  0.367  1.0
  F  F19  1  0.184  0.071  0.133  1.0
  F  F20  1  0.886  0.071  0.633  1.0
  F  F21  1  0.816  0.929  0.867  1.0
  F  F22  1  0.829  0.501  0.395  1.0
  F  F23  1  0.329  0.499  0.105  1.0
  F  F24  1  0.171  0.499  0.605  1.0
  F  F25  1  0.671  0.501  0.895  1.0
  F  F26  1  0.059  0.847  0.611  1.0
  F  F27  1  0.212  0.153  0.889  1.0
  F  F28  1  0.537  0.933  0.356  1.0
  F  F29  1  0.604  0.067  0.144  1.0
  F  F30  1  0.463  0.067  0.644  1.0
  F  F31  1  0.396  0.933  0.856  1.0
  F  F32  1  0.541  0.781  0.603  1.0
  F  F33  1  0.760  0.219  0.897  1.0
  F  F34  1  0.459  0.219  0.397  1.0
  F  F35  1  0.240  0.781  0.103  1.0
  F  F36  1  0.644  0.555  0.637  1.0
  F  F37  1  0.089  0.445  0.863  1.0
  F  F38  1  0.356  0.445  0.363  1.0
  F  F39  1  0.911  0.555  0.137  1.0
  F  F40  1  0.788  0.847  0.111  1.0
  F  F41  1  0.941  0.153  0.389  1.0
[/CIF]
.