The compound described by YTi3F15 crystallizes in the monoclinic P2_1/m space group. Y(1) is bonded to one F(1), one F(3), two equivalent F(5), and two equivalent F(8) atoms to form distorted YF6 octahedra that share corners with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms to form TiF6 octahedra that share corners with two equivalent Y(1)F6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one F(2), one F(4), one F(8), one F(9), and two equivalent F(6) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Y(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(2) atoms. In the third F site, F(3) is bonded in a single-bond geometry to one Y(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Y(1) and one Ti(1) atom. In the sixth F site, F(6) is bonded in a water-like geometry to two equivalent Ti(2) atoms. In the seventh F site, F(7) is bonded in a single-bond geometry to one Ti(1) atom. In the eighth F site, F(8) is bonded in a linear geometry to one Y(1) and one Ti(2) atom. In the ninth F site, F(9) is bonded in a single-bond geometry to one Ti(2) atom. is represented by the CIF card [CIF]
data_YTi3F15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.357
_cell_length_b   6.145
_cell_length_c   10.072
_cell_angle_alpha   73.680
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   615.201
_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
  Y  Y0  1  0.250  0.713  0.790  1.0
  Y  Y1  1  0.750  0.287  0.210  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.436  0.618  0.347  1.0
  Ti  Ti4  1  0.564  0.382  0.653  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.064  0.618  0.347  1.0
  Ti  Ti7  1  0.936  0.382  0.653  1.0
  F  F8  1  0.250  0.603  1.000  1.0
  F  F9  1  0.250  0.551  0.332  1.0
  F  F10  1  0.250  0.977  0.611  1.0
  F  F11  1  0.750  0.397  0.000  1.0
  F  F12  1  0.750  0.023  0.389  1.0
  F  F13  1  0.750  0.449  0.668  1.0
  F  F14  1  0.585  0.241  0.846  1.0
  F  F15  1  0.599  0.053  0.147  1.0
  F  F16  1  0.586  0.630  0.492  1.0
  F  F17  1  0.415  0.759  0.154  1.0
  F  F18  1  0.414  0.370  0.508  1.0
  F  F19  1  0.401  0.947  0.853  1.0
  F  F20  1  0.886  0.790  0.980  1.0
  F  F21  1  0.924  0.474  0.286  1.0
  F  F22  1  0.905  0.122  0.620  1.0
  F  F23  1  0.114  0.210  0.020  1.0
  F  F24  1  0.095  0.878  0.380  1.0
  F  F25  1  0.076  0.526  0.714  1.0
  F  F26  1  0.386  0.210  0.020  1.0
  F  F27  1  0.405  0.878  0.380  1.0
  F  F28  1  0.424  0.526  0.714  1.0
  F  F29  1  0.614  0.790  0.980  1.0
  F  F30  1  0.576  0.474  0.286  1.0
  F  F31  1  0.595  0.122  0.620  1.0
  F  F32  1  0.915  0.241  0.846  1.0
  F  F33  1  0.901  0.053  0.147  1.0
  F  F34  1  0.914  0.630  0.492  1.0
  F  F35  1  0.085  0.759  0.154  1.0
  F  F36  1  0.086  0.370  0.508  1.0
  F  F37  1  0.099  0.947  0.853  1.0
[/CIF]
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The compound described by YTi3F15 crystallizes in the monoclinic P2_1/m space group. Y(1) is bonded to one F(1), one F(3), two equivalent F(5), and two equivalent F(8) atoms to form distorted YF6 octahedra that share corners with two equivalent Ti(1)F6 octahedra. The corner-sharing octahedral tilt angles are 34°. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent F(4), two equivalent F(5), and two equivalent F(7) atoms to form TiF6 octahedra that share corners with two equivalent Y(1)F6 octahedra. The corner-sharing octahedral tilt angles are 34°. In the second Ti site, Ti(2) is bonded in a 6-coordinate geometry to one F(2), one F(4), one F(8), one F(9), and two equivalent F(6) atoms. There are nine inequivalent F sites. In the first F site, F(1) is bonded in a single-bond geometry to one Y(1) atom. In the second F site, F(2) is bonded in a bent 150 degrees geometry to two equivalent Ti(2) atoms. In the third F site, F(3) is bonded in a single-bond geometry to one Y(1) atom. In the fourth F site, F(4) is bonded in a bent 150 degrees geometry to one Ti(1) and one Ti(2) atom. In the fifth F site, F(5) is bonded in a bent 150 degrees geometry to one Y(1) and one Ti(1) atom. In the sixth F site, F(6) is bonded in a water-like geometry to two equivalent Ti(2) atoms. In the seventh F site, F(7) is bonded in a single-bond geometry to one Ti(1) atom. In the eighth F site, F(8) is bonded in a linear geometry to one Y(1) and one Ti(2) atom. In the ninth F site, F(9) is bonded in a single-bond geometry to one Ti(2) atom. is represented by the CIF card [CIF]
data_YTi3F15
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.357
_cell_length_b   6.145
_cell_length_c   10.072
_cell_angle_alpha   73.680
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   615.201
_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
  Y  Y0  1  0.250  0.713  0.790  1.0
  Y  Y1  1  0.750  0.287  0.210  1.0
  Ti  Ti2  1  0.500  0.000  0.000  1.0
  Ti  Ti3  1  0.436  0.618  0.347  1.0
  Ti  Ti4  1  0.564  0.382  0.653  1.0
  Ti  Ti5  1  0.000  0.000  0.000  1.0
  Ti  Ti6  1  0.064  0.618  0.347  1.0
  Ti  Ti7  1  0.936  0.382  0.653  1.0
  F  F8  1  0.250  0.603  1.000  1.0
  F  F9  1  0.250  0.551  0.332  1.0
  F  F10  1  0.250  0.977  0.611  1.0
  F  F11  1  0.750  0.397  0.000  1.0
  F  F12  1  0.750  0.023  0.389  1.0
  F  F13  1  0.750  0.449  0.668  1.0
  F  F14  1  0.585  0.241  0.846  1.0
  F  F15  1  0.599  0.053  0.147  1.0
  F  F16  1  0.586  0.630  0.492  1.0
  F  F17  1  0.415  0.759  0.154  1.0
  F  F18  1  0.414  0.370  0.508  1.0
  F  F19  1  0.401  0.947  0.853  1.0
  F  F20  1  0.886  0.790  0.980  1.0
  F  F21  1  0.924  0.474  0.286  1.0
  F  F22  1  0.905  0.122  0.620  1.0
  F  F23  1  0.114  0.210  0.020  1.0
  F  F24  1  0.095  0.878  0.380  1.0
  F  F25  1  0.076  0.526  0.714  1.0
  F  F26  1  0.386  0.210  0.020  1.0
  F  F27  1  0.405  0.878  0.380  1.0
  F  F28  1  0.424  0.526  0.714  1.0
  F  F29  1  0.614  0.790  0.980  1.0
  F  F30  1  0.576  0.474  0.286  1.0
  F  F31  1  0.595  0.122  0.620  1.0
  F  F32  1  0.915  0.241  0.846  1.0
  F  F33  1  0.901  0.053  0.147  1.0
  F  F34  1  0.914  0.630  0.492  1.0
  F  F35  1  0.085  0.759  0.154  1.0
  F  F36  1  0.086  0.370  0.508  1.0
  F  F37  1  0.099  0.947  0.853  1.0
[/CIF]
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