The material described by Ba2CaCuGa2F14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(3), one F(5), two equivalent F(2), two equivalent F(4), two equivalent F(6), and three equivalent F(7) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with four equivalent Ga(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. Ga(1) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form GaF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are seven inequivalent F sites. In the first F site, F(3) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(1), and one Ga(1) atom. In the second F site, F(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Ga(1) atom. In the third F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Ga(1) atom. In the fourth F site, F(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Ga(1) atom. In the fifth F site, F(7) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Ga(1) atom. In the sixth F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(1) atom. In the seventh F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Ga(1) atom. is represented by the CIF card [CIF]
data_Ba2CaGa2CuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   7.388
_cell_length_c   14.702
_cell_angle_alpha   88.372
_cell_angle_beta   88.372
_cell_angle_gamma   42.312
_symmetry_Int_Tables_number   1
_cell_volume   539.979
_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  0.629  0.753  0.880  1.0
  Ba  Ba1  1  0.371  0.247  0.120  1.0
  Ba  Ba2  1  0.247  0.371  0.620  1.0
  Ba  Ba3  1  0.753  0.629  0.380  1.0
  Ca  Ca4  1  0.922  0.078  0.750  1.0
  Ca  Ca5  1  0.078  0.922  0.250  1.0
  Ga  Ga6  1  0.599  0.640  0.624  1.0
  Ga  Ga7  1  0.401  0.360  0.376  1.0
  Ga  Ga8  1  0.360  0.401  0.876  1.0
  Ga  Ga9  1  0.640  0.599  0.124  1.0
  Cu  Cu10  1  0.000  0.000  0.500  1.0
  Cu  Cu11  1  0.000  0.000  0.000  1.0
  F  F12  1  0.884  0.006  0.116  1.0
  F  F13  1  0.116  0.994  0.884  1.0
  F  F14  1  0.994  0.116  0.384  1.0
  F  F15  1  0.006  0.884  0.616  1.0
  F  F16  1  0.638  0.098  0.953  1.0
  F  F17  1  0.362  0.902  0.047  1.0
  F  F18  1  0.902  0.362  0.547  1.0
  F  F19  1  0.098  0.638  0.453  1.0
  F  F20  1  0.379  0.789  0.519  1.0
  F  F21  1  0.621  0.211  0.481  1.0
  F  F22  1  0.211  0.621  0.981  1.0
  F  F23  1  0.789  0.379  0.019  1.0
  F  F24  1  0.330  0.916  0.706  1.0
  F  F25  1  0.670  0.084  0.294  1.0
  F  F26  1  0.084  0.670  0.794  1.0
  F  F27  1  0.916  0.330  0.206  1.0
  F  F28  1  0.560  0.423  0.655  1.0
  F  F29  1  0.440  0.577  0.345  1.0
  F  F30  1  0.577  0.440  0.845  1.0
  F  F31  1  0.423  0.560  0.155  1.0
  F  F32  1  0.542  0.142  0.778  1.0
  F  F33  1  0.458  0.858  0.222  1.0
  F  F34  1  0.858  0.458  0.722  1.0
  F  F35  1  0.142  0.542  0.278  1.0
  F  F36  1  0.673  0.828  0.592  1.0
  F  F37  1  0.327  0.172  0.408  1.0
  F  F38  1  0.172  0.327  0.908  1.0
  F  F39  1  0.828  0.673  0.092  1.0
[/CIF]
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The material described by Ba2CaCuGa2F14 crystallizes in the monoclinic C2/c space group. Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(3), one F(5), two equivalent F(2), two equivalent F(4), two equivalent F(6), and three equivalent F(7) atoms. Ca(1) is bonded in a 8-coordinate geometry to two equivalent F(1), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(3) atoms to form CuF6 octahedra that share corners with four equivalent Ga(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. Ga(1) is bonded to one F(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom to form GaF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra. The corner-sharing octahedral tilt angles range from 47-57°. There are seven inequivalent F sites. In the first F site, F(3) is bonded in a 2-coordinate geometry to one Ba(1), one Cu(1), and one Ga(1) atom. In the second F site, F(4) is bonded in a 2-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Ga(1) atom. In the third F site, F(5) is bonded in a 3-coordinate geometry to one Ba(1), one Ca(1), and one Ga(1) atom. In the fourth F site, F(6) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Ca(1), and one Ga(1) atom. In the fifth F site, F(7) is bonded in a distorted single-bond geometry to three equivalent Ba(1) and one Ga(1) atom. In the sixth F site, F(1) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ca(1), and one Cu(1) atom. In the seventh F site, F(2) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Cu(1), and one Ga(1) atom. is represented by the CIF card [CIF]
data_Ba2CaGa2CuF14
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.388
_cell_length_b   7.388
_cell_length_c   14.702
_cell_angle_alpha   88.372
_cell_angle_beta   88.372
_cell_angle_gamma   42.312
_symmetry_Int_Tables_number   1
_cell_volume   539.979
_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  0.629  0.753  0.880  1.0
  Ba  Ba1  1  0.371  0.247  0.120  1.0
  Ba  Ba2  1  0.247  0.371  0.620  1.0
  Ba  Ba3  1  0.753  0.629  0.380  1.0
  Ca  Ca4  1  0.922  0.078  0.750  1.0
  Ca  Ca5  1  0.078  0.922  0.250  1.0
  Ga  Ga6  1  0.599  0.640  0.624  1.0
  Ga  Ga7  1  0.401  0.360  0.376  1.0
  Ga  Ga8  1  0.360  0.401  0.876  1.0
  Ga  Ga9  1  0.640  0.599  0.124  1.0
  Cu  Cu10  1  0.000  0.000  0.500  1.0
  Cu  Cu11  1  0.000  0.000  0.000  1.0
  F  F12  1  0.884  0.006  0.116  1.0
  F  F13  1  0.116  0.994  0.884  1.0
  F  F14  1  0.994  0.116  0.384  1.0
  F  F15  1  0.006  0.884  0.616  1.0
  F  F16  1  0.638  0.098  0.953  1.0
  F  F17  1  0.362  0.902  0.047  1.0
  F  F18  1  0.902  0.362  0.547  1.0
  F  F19  1  0.098  0.638  0.453  1.0
  F  F20  1  0.379  0.789  0.519  1.0
  F  F21  1  0.621  0.211  0.481  1.0
  F  F22  1  0.211  0.621  0.981  1.0
  F  F23  1  0.789  0.379  0.019  1.0
  F  F24  1  0.330  0.916  0.706  1.0
  F  F25  1  0.670  0.084  0.294  1.0
  F  F26  1  0.084  0.670  0.794  1.0
  F  F27  1  0.916  0.330  0.206  1.0
  F  F28  1  0.560  0.423  0.655  1.0
  F  F29  1  0.440  0.577  0.345  1.0
  F  F30  1  0.577  0.440  0.845  1.0
  F  F31  1  0.423  0.560  0.155  1.0
  F  F32  1  0.542  0.142  0.778  1.0
  F  F33  1  0.458  0.858  0.222  1.0
  F  F34  1  0.858  0.458  0.722  1.0
  F  F35  1  0.142  0.542  0.278  1.0
  F  F36  1  0.673  0.828  0.592  1.0
  F  F37  1  0.327  0.172  0.408  1.0
  F  F38  1  0.172  0.327  0.908  1.0
  F  F39  1  0.828  0.673  0.092  1.0
[/CIF]
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