The material described by Ba2YTi2F11 crystallizes in the trigonal P3_2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(3), one F(6), one F(7), one F(8), two equivalent F(4), and two equivalent F(5) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one F(1), one F(11), one F(3), one F(4), one F(5), one F(7), one F(9), two equivalent F(2), and two equivalent F(8) atoms. Y(1) is bonded in a 7-coordinate geometry to one F(11), one F(3), one F(5), one F(7), one F(9), and two equivalent F(10) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(9) atom. In the second Ti site, Ti(2) is bonded in a distorted pentagonal pyramidal geometry to one F(1), one F(10), one F(11), one F(6), one F(8), and one F(9) atom. There are eleven inequivalent F sites. In the first F site, F(10) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Y(1), and one Ti(2) atom. In the second F site, F(11) is bonded to one Ba(1), one Ba(2), one Y(1), and one Ti(2) atom to form distorted corner-sharing FBa2YTi tetrahedra. In the third F site, F(1) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one Ti(1), and one Ti(2) atom. In the fourth F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the fifth F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Y(1), and one Ti(1) atom. In the sixth F site, F(4) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ti(1) atom. In the seventh F site, F(5) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Y(1) atom. In the eighth F site, F(6) is bonded in a distorted L-shaped geometry to one Ba(1), one Ti(1), and one Ti(2) atom. In the ninth F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the tenth F site, F(8) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Ti(2) atom. In the eleventh F site, F(9) is bonded to one Ba(2), one Y(1), one Ti(1), and one Ti(2) atom to form corner-sharing FBaYTi2 tetrahedra. is represented by the CIF file [CIF]
data_Ba2YTi2F11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.822
_cell_length_b   7.822
_cell_length_c   13.748
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   728.424
_cell_formula_units_Z   3
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  0.896  0.880  0.663  1.0
  Ba  Ba1  1  0.517  0.196  0.812  1.0
  Ba  Ba2  1  0.984  0.104  0.996  1.0
  Ba  Ba3  1  0.804  0.322  0.479  1.0
  Ba  Ba4  1  0.678  0.483  0.145  1.0
  Ba  Ba5  1  0.120  0.016  0.330  1.0
  Y  Y6  1  0.468  0.669  0.888  1.0
  Y  Y7  1  0.201  0.532  0.222  1.0
  Y  Y8  1  0.331  0.799  0.555  1.0
  Ti  Ti9  1  0.007  0.644  0.875  1.0
  Ti  Ti10  1  0.117  0.429  0.740  1.0
  Ti  Ti11  1  0.571  0.687  0.407  1.0
  Ti  Ti12  1  0.637  0.993  0.208  1.0
  Ti  Ti13  1  0.313  0.883  0.074  1.0
  Ti  Ti14  1  0.356  0.362  0.542  1.0
  F  F15  1  0.023  0.756  0.018  1.0
  F  F16  1  0.834  0.390  0.943  1.0
  F  F17  1  0.733  0.977  0.351  1.0
  F  F18  1  0.416  0.108  0.495  1.0
  F  F19  1  0.864  0.945  0.172  1.0
  F  F20  1  0.270  0.300  0.187  1.0
  F  F21  1  0.892  0.308  0.162  1.0
  F  F22  1  0.700  0.970  0.854  1.0
  F  F23  1  0.081  0.136  0.506  1.0
  F  F24  1  0.610  0.006  0.060  1.0
  F  F25  1  0.692  0.584  0.828  1.0
  F  F26  1  0.244  0.267  0.685  1.0
  F  F27  1  0.643  0.687  0.012  1.0
  F  F28  1  0.366  0.155  0.026  1.0
  F  F29  1  0.044  0.357  0.345  1.0
  F  F30  1  0.610  0.443  0.610  1.0
  F  F31  1  0.317  0.845  0.912  1.0
  F  F32  1  0.396  0.390  0.394  1.0
  F  F33  1  0.331  0.742  0.390  1.0
  F  F34  1  0.313  0.956  0.679  1.0
  F  F35  1  0.411  0.669  0.723  1.0
  F  F36  1  0.845  0.210  0.692  1.0
  F  F37  1  0.790  0.634  0.359  1.0
  F  F38  1  0.527  0.683  0.245  1.0
  F  F39  1  0.994  0.604  0.727  1.0
  F  F40  1  0.055  0.919  0.839  1.0
  F  F41  1  0.557  0.166  0.276  1.0
  F  F42  1  0.258  0.351  0.864  1.0
  F  F43  1  0.093  0.742  0.198  1.0
  F  F44  1  0.258  0.589  0.056  1.0
  F  F45  1  0.030  0.730  0.520  1.0
  F  F46  1  0.155  0.473  0.578  1.0
  F  F47  1  0.649  0.907  0.531  1.0
[/CIF]
.
The material described by Ba2YTi2F11 crystallizes in the trigonal P3_2 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 12-coordinate geometry to one F(1), one F(10), one F(11), one F(2), one F(3), one F(6), one F(7), one F(8), two equivalent F(4), and two equivalent F(5) atoms. In the second Ba site, Ba(2) is bonded in a 11-coordinate geometry to one F(1), one F(11), one F(3), one F(4), one F(5), one F(7), one F(9), two equivalent F(2), and two equivalent F(8) atoms. Y(1) is bonded in a 7-coordinate geometry to one F(11), one F(3), one F(5), one F(7), one F(9), and two equivalent F(10) atoms. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 6-coordinate geometry to one F(1), one F(2), one F(3), one F(4), one F(6), and one F(9) atom. In the second Ti site, Ti(2) is bonded in a distorted pentagonal pyramidal geometry to one F(1), one F(10), one F(11), one F(6), one F(8), and one F(9) atom. There are eleven inequivalent F sites. In the first F site, F(10) is bonded in a 2-coordinate geometry to one Ba(1), two equivalent Y(1), and one Ti(2) atom. In the second F site, F(11) is bonded to one Ba(1), one Ba(2), one Y(1), and one Ti(2) atom to form distorted corner-sharing FBa2YTi tetrahedra. In the third F site, F(1) is bonded in a distorted water-like geometry to one Ba(1), one Ba(2), one Ti(1), and one Ti(2) atom. In the fourth F site, F(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Ti(1) atom. In the fifth F site, F(3) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Y(1), and one Ti(1) atom. In the sixth F site, F(4) is bonded in a 1-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Ti(1) atom. In the seventh F site, F(5) is bonded in a 3-coordinate geometry to one Ba(2), two equivalent Ba(1), and one Y(1) atom. In the eighth F site, F(6) is bonded in a distorted L-shaped geometry to one Ba(1), one Ti(1), and one Ti(2) atom. In the ninth F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the tenth F site, F(8) is bonded in a 1-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Ti(2) atom. In the eleventh F site, F(9) is bonded to one Ba(2), one Y(1), one Ti(1), and one Ti(2) atom to form corner-sharing FBaYTi2 tetrahedra. is represented by the CIF file [CIF]
data_Ba2YTi2F11
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.822
_cell_length_b   7.822
_cell_length_c   13.748
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   728.424
_cell_formula_units_Z   3
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  0.896  0.880  0.663  1.0
  Ba  Ba1  1  0.517  0.196  0.812  1.0
  Ba  Ba2  1  0.984  0.104  0.996  1.0
  Ba  Ba3  1  0.804  0.322  0.479  1.0
  Ba  Ba4  1  0.678  0.483  0.145  1.0
  Ba  Ba5  1  0.120  0.016  0.330  1.0
  Y  Y6  1  0.468  0.669  0.888  1.0
  Y  Y7  1  0.201  0.532  0.222  1.0
  Y  Y8  1  0.331  0.799  0.555  1.0
  Ti  Ti9  1  0.007  0.644  0.875  1.0
  Ti  Ti10  1  0.117  0.429  0.740  1.0
  Ti  Ti11  1  0.571  0.687  0.407  1.0
  Ti  Ti12  1  0.637  0.993  0.208  1.0
  Ti  Ti13  1  0.313  0.883  0.074  1.0
  Ti  Ti14  1  0.356  0.362  0.542  1.0
  F  F15  1  0.023  0.756  0.018  1.0
  F  F16  1  0.834  0.390  0.943  1.0
  F  F17  1  0.733  0.977  0.351  1.0
  F  F18  1  0.416  0.108  0.495  1.0
  F  F19  1  0.864  0.945  0.172  1.0
  F  F20  1  0.270  0.300  0.187  1.0
  F  F21  1  0.892  0.308  0.162  1.0
  F  F22  1  0.700  0.970  0.854  1.0
  F  F23  1  0.081  0.136  0.506  1.0
  F  F24  1  0.610  0.006  0.060  1.0
  F  F25  1  0.692  0.584  0.828  1.0
  F  F26  1  0.244  0.267  0.685  1.0
  F  F27  1  0.643  0.687  0.012  1.0
  F  F28  1  0.366  0.155  0.026  1.0
  F  F29  1  0.044  0.357  0.345  1.0
  F  F30  1  0.610  0.443  0.610  1.0
  F  F31  1  0.317  0.845  0.912  1.0
  F  F32  1  0.396  0.390  0.394  1.0
  F  F33  1  0.331  0.742  0.390  1.0
  F  F34  1  0.313  0.956  0.679  1.0
  F  F35  1  0.411  0.669  0.723  1.0
  F  F36  1  0.845  0.210  0.692  1.0
  F  F37  1  0.790  0.634  0.359  1.0
  F  F38  1  0.527  0.683  0.245  1.0
  F  F39  1  0.994  0.604  0.727  1.0
  F  F40  1  0.055  0.919  0.839  1.0
  F  F41  1  0.557  0.166  0.276  1.0
  F  F42  1  0.258  0.351  0.864  1.0
  F  F43  1  0.093  0.742  0.198  1.0
  F  F44  1  0.258  0.589  0.056  1.0
  F  F45  1  0.030  0.730  0.520  1.0
  F  F46  1  0.155  0.473  0.578  1.0
  F  F47  1  0.649  0.907  0.531  1.0
[/CIF]
.