The structure described by Cs2TiCu3F12 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 10-coordinate geometry to one F(1), one F(3), two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Ti(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form TiF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Ti(1)F6 octahedra and corners with four equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. In the second Cu site, Cu(2) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Ti(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Ti(1), and one Cu(1) atom. In the second F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cu(1), and one Cu(2) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(2) atoms. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Ti(1), and one Cu(2) atom. In the sixth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Ti(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2TiCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.085
_cell_length_b   8.030
_cell_length_c   12.334
_cell_angle_alpha   58.818
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   600.279
_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
  Cs  Cs0  1  0.498  0.338  0.387  1.0
  Cs  Cs1  1  0.002  0.338  0.887  1.0
  Cs  Cs2  1  0.502  0.662  0.613  1.0
  Cs  Cs3  1  0.998  0.662  0.113  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.000  0.500  1.0
  Cu  Cu8  1  0.729  0.989  0.258  1.0
  Cu  Cu9  1  0.771  0.989  0.758  1.0
  Cu  Cu10  1  0.271  0.011  0.742  1.0
  Cu  Cu11  1  0.229  0.011  0.242  1.0
  F  F12  1  0.674  0.909  0.138  1.0
  F  F13  1  0.826  0.909  0.638  1.0
  F  F14  1  0.326  0.091  0.862  1.0
  F  F15  1  0.174  0.091  0.362  1.0
  F  F16  1  0.217  0.972  0.603  1.0
  F  F17  1  0.283  0.972  0.103  1.0
  F  F18  1  0.783  0.028  0.397  1.0
  F  F19  1  0.717  0.028  0.897  1.0
  F  F20  1  0.472  0.938  0.320  1.0
  F  F21  1  0.028  0.938  0.820  1.0
  F  F22  1  0.528  0.062  0.680  1.0
  F  F23  1  0.972  0.062  0.180  1.0
  F  F24  1  0.850  0.336  0.644  1.0
  F  F25  1  0.650  0.336  0.144  1.0
  F  F26  1  0.150  0.664  0.356  1.0
  F  F27  1  0.350  0.664  0.856  1.0
  F  F28  1  0.279  0.358  0.085  1.0
  F  F29  1  0.221  0.358  0.585  1.0
  F  F30  1  0.721  0.642  0.915  1.0
  F  F31  1  0.779  0.642  0.415  1.0
  F  F32  1  0.544  0.336  0.934  1.0
  F  F33  1  0.956  0.336  0.434  1.0
  F  F34  1  0.456  0.664  0.066  1.0
  F  F35  1  0.044  0.664  0.566  1.0
[/CIF]
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The structure described by Cs2TiCu3F12 crystallizes in the monoclinic P2_1/c space group. Cs(1) is bonded in a 10-coordinate geometry to one F(1), one F(3), two equivalent F(2), two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms. Ti(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(6) atoms to form TiF6 octahedra that share corners with two equivalent Cu(1)F6 octahedra and corners with four equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-48°. There are two inequivalent Cu sites. In the first Cu site, Cu(1) is bonded to two equivalent F(1), two equivalent F(2), and two equivalent F(6) atoms to form CuF6 octahedra that share corners with two equivalent Ti(1)F6 octahedra and corners with four equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 43-47°. In the second Cu site, Cu(2) is bonded to one F(1), one F(2), one F(4), one F(5), and two equivalent F(3) atoms to form distorted CuF6 octahedra that share corners with two equivalent Ti(1)F6 octahedra, corners with two equivalent Cu(1)F6 octahedra, and corners with two equivalent Cu(2)F6 octahedra. The corner-sharing octahedral tilt angles range from 44-48°. There are six inequivalent F sites. In the first F site, F(6) is bonded in a 1-coordinate geometry to two equivalent Cs(1), one Ti(1), and one Cu(1) atom. In the second F site, F(1) is bonded in a 2-coordinate geometry to one Cs(1), one Cu(1), and one Cu(2) atom. In the third F site, F(2) is bonded in a 2-coordinate geometry to two equivalent Cs(1), one Cu(1), and one Cu(2) atom. In the fourth F site, F(3) is bonded in a 2-coordinate geometry to one Cs(1) and two equivalent Cu(2) atoms. In the fifth F site, F(4) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Ti(1), and one Cu(2) atom. In the sixth F site, F(5) is bonded in a distorted single-bond geometry to two equivalent Cs(1), one Ti(1), and one Cu(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Cs2TiCu3F12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.085
_cell_length_b   8.030
_cell_length_c   12.334
_cell_angle_alpha   58.818
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   600.279
_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
  Cs  Cs0  1  0.498  0.338  0.387  1.0
  Cs  Cs1  1  0.002  0.338  0.887  1.0
  Cs  Cs2  1  0.502  0.662  0.613  1.0
  Cs  Cs3  1  0.998  0.662  0.113  1.0
  Ti  Ti4  1  0.500  0.500  0.000  1.0
  Ti  Ti5  1  0.000  0.500  0.500  1.0
  Cu  Cu6  1  0.500  0.000  0.000  1.0
  Cu  Cu7  1  0.000  0.000  0.500  1.0
  Cu  Cu8  1  0.729  0.989  0.258  1.0
  Cu  Cu9  1  0.771  0.989  0.758  1.0
  Cu  Cu10  1  0.271  0.011  0.742  1.0
  Cu  Cu11  1  0.229  0.011  0.242  1.0
  F  F12  1  0.674  0.909  0.138  1.0
  F  F13  1  0.826  0.909  0.638  1.0
  F  F14  1  0.326  0.091  0.862  1.0
  F  F15  1  0.174  0.091  0.362  1.0
  F  F16  1  0.217  0.972  0.603  1.0
  F  F17  1  0.283  0.972  0.103  1.0
  F  F18  1  0.783  0.028  0.397  1.0
  F  F19  1  0.717  0.028  0.897  1.0
  F  F20  1  0.472  0.938  0.320  1.0
  F  F21  1  0.028  0.938  0.820  1.0
  F  F22  1  0.528  0.062  0.680  1.0
  F  F23  1  0.972  0.062  0.180  1.0
  F  F24  1  0.850  0.336  0.644  1.0
  F  F25  1  0.650  0.336  0.144  1.0
  F  F26  1  0.150  0.664  0.356  1.0
  F  F27  1  0.350  0.664  0.856  1.0
  F  F28  1  0.279  0.358  0.085  1.0
  F  F29  1  0.221  0.358  0.585  1.0
  F  F30  1  0.721  0.642  0.915  1.0
  F  F31  1  0.779  0.642  0.415  1.0
  F  F32  1  0.544  0.336  0.934  1.0
  F  F33  1  0.956  0.336  0.434  1.0
  F  F34  1  0.456  0.664  0.066  1.0
  F  F35  1  0.044  0.664  0.566  1.0
[/CIF]
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