The material described by BaCaCuF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(5), two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Ca(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form distorted CaF6 octahedra that share corners with three equivalent Cu(1)F6 octahedra and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CuF6 octahedra that share corners with three equivalent Ca(1)F6 octahedra and  an edgeedge with one Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ca(1), and one Cu(1) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the CIF card [CIF]
data_BaCaCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.484
_cell_length_b   5.689
_cell_length_c   9.961
_cell_angle_alpha   87.927
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.683
_cell_formula_units_Z   4
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  0.333  0.738  0.506  1.0
  Ba  Ba1  1  0.833  0.262  0.994  1.0
  Ba  Ba2  1  0.667  0.262  0.494  1.0
  Ba  Ba3  1  0.167  0.738  0.006  1.0
  Ca  Ca4  1  0.409  0.292  0.821  1.0
  Ca  Ca5  1  0.909  0.708  0.679  1.0
  Ca  Ca6  1  0.091  0.292  0.321  1.0
  Ca  Ca7  1  0.591  0.708  0.179  1.0
  Cu  Cu8  1  0.623  0.809  0.810  1.0
  Cu  Cu9  1  0.377  0.191  0.190  1.0
  Cu  Cu10  1  0.877  0.809  0.310  1.0
  Cu  Cu11  1  0.123  0.191  0.690  1.0
  F  F12  1  0.419  0.903  0.106  1.0
  F  F13  1  0.033  0.662  0.370  1.0
  F  F14  1  0.704  0.534  0.738  1.0
  F  F15  1  0.296  0.466  0.262  1.0
  F  F16  1  0.459  0.088  0.353  1.0
  F  F17  1  0.798  0.716  0.480  1.0
  F  F18  1  0.772  0.989  0.748  1.0
  F  F19  1  0.959  0.912  0.147  1.0
  F  F20  1  0.467  0.662  0.870  1.0
  F  F21  1  0.204  0.466  0.762  1.0
  F  F22  1  0.081  0.903  0.606  1.0
  F  F23  1  0.581  0.097  0.894  1.0
  F  F24  1  0.272  0.011  0.752  1.0
  F  F25  1  0.958  0.608  0.884  1.0
  F  F26  1  0.541  0.912  0.647  1.0
  F  F27  1  0.041  0.088  0.853  1.0
  F  F28  1  0.228  0.011  0.252  1.0
  F  F29  1  0.919  0.097  0.394  1.0
  F  F30  1  0.458  0.392  0.616  1.0
  F  F31  1  0.967  0.338  0.630  1.0
  F  F32  1  0.042  0.392  0.116  1.0
  F  F33  1  0.728  0.989  0.248  1.0
  F  F34  1  0.542  0.608  0.384  1.0
  F  F35  1  0.298  0.284  0.020  1.0
  F  F36  1  0.202  0.284  0.520  1.0
  F  F37  1  0.702  0.716  0.980  1.0
  F  F38  1  0.533  0.338  0.130  1.0
  F  F39  1  0.796  0.534  0.238  1.0
[/CIF]
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The material described by BaCaCuF7 crystallizes in the monoclinic P2_1/c space group. Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(5), two equivalent F(3), two equivalent F(4), two equivalent F(6), and two equivalent F(7) atoms. Ca(1) is bonded to one F(1), one F(2), one F(3), one F(5), one F(6), and one F(7) atom to form distorted CaF6 octahedra that share corners with three equivalent Cu(1)F6 octahedra and  an edgeedge with one Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. Cu(1) is bonded to one F(1), one F(2), one F(3), one F(4), one F(5), and one F(6) atom to form CuF6 octahedra that share corners with three equivalent Ca(1)F6 octahedra and  an edgeedge with one Ca(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 56-62°. There are seven inequivalent F sites. In the first F site, F(1) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Cu(1) atom. In the second F site, F(2) is bonded in a bent 120 degrees geometry to one Ca(1) and one Cu(1) atom. In the third F site, F(3) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Cu(1) atom. In the fourth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Ba(1) and one Cu(1) atom. In the fifth F site, F(5) is bonded in a distorted bent 120 degrees geometry to one Ba(1), one Ca(1), and one Cu(1) atom. In the sixth F site, F(6) is bonded in a distorted water-like geometry to two equivalent Ba(1), one Ca(1), and one Cu(1) atom. In the seventh F site, F(7) is bonded in a trigonal planar geometry to two equivalent Ba(1) and one Ca(1) atom. is represented by the CIF card [CIF]
data_BaCaCuF7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.484
_cell_length_b   5.689
_cell_length_c   9.961
_cell_angle_alpha   87.927
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   593.683
_cell_formula_units_Z   4
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  0.333  0.738  0.506  1.0
  Ba  Ba1  1  0.833  0.262  0.994  1.0
  Ba  Ba2  1  0.667  0.262  0.494  1.0
  Ba  Ba3  1  0.167  0.738  0.006  1.0
  Ca  Ca4  1  0.409  0.292  0.821  1.0
  Ca  Ca5  1  0.909  0.708  0.679  1.0
  Ca  Ca6  1  0.091  0.292  0.321  1.0
  Ca  Ca7  1  0.591  0.708  0.179  1.0
  Cu  Cu8  1  0.623  0.809  0.810  1.0
  Cu  Cu9  1  0.377  0.191  0.190  1.0
  Cu  Cu10  1  0.877  0.809  0.310  1.0
  Cu  Cu11  1  0.123  0.191  0.690  1.0
  F  F12  1  0.419  0.903  0.106  1.0
  F  F13  1  0.033  0.662  0.370  1.0
  F  F14  1  0.704  0.534  0.738  1.0
  F  F15  1  0.296  0.466  0.262  1.0
  F  F16  1  0.459  0.088  0.353  1.0
  F  F17  1  0.798  0.716  0.480  1.0
  F  F18  1  0.772  0.989  0.748  1.0
  F  F19  1  0.959  0.912  0.147  1.0
  F  F20  1  0.467  0.662  0.870  1.0
  F  F21  1  0.204  0.466  0.762  1.0
  F  F22  1  0.081  0.903  0.606  1.0
  F  F23  1  0.581  0.097  0.894  1.0
  F  F24  1  0.272  0.011  0.752  1.0
  F  F25  1  0.958  0.608  0.884  1.0
  F  F26  1  0.541  0.912  0.647  1.0
  F  F27  1  0.041  0.088  0.853  1.0
  F  F28  1  0.228  0.011  0.252  1.0
  F  F29  1  0.919  0.097  0.394  1.0
  F  F30  1  0.458  0.392  0.616  1.0
  F  F31  1  0.967  0.338  0.630  1.0
  F  F32  1  0.042  0.392  0.116  1.0
  F  F33  1  0.728  0.989  0.248  1.0
  F  F34  1  0.542  0.608  0.384  1.0
  F  F35  1  0.298  0.284  0.020  1.0
  F  F36  1  0.202  0.284  0.520  1.0
  F  F37  1  0.702  0.716  0.980  1.0
  F  F38  1  0.533  0.338  0.130  1.0
  F  F39  1  0.796  0.534  0.238  1.0
[/CIF]
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