The material described by Ba5Y3F19 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one F(12), one F(17), one F(6), two equivalent F(16), two equivalent F(4), and two equivalent F(9) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(12), one F(13), one F(15), one F(20), one F(3), one F(5), one F(6), one F(7), and one F(8) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one F(13), one F(16), one F(2), one F(3), one F(5), one F(6), one F(7), and one F(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one F(1), one F(14), one F(16), one F(17), one F(18), one F(19), one F(2), and one F(8) atom. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one F(1), one F(12), one F(14), one F(15), one F(17), one F(18), one F(19), one F(20), and one F(4) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in an octahedral geometry to one F(1), one F(19), one F(2), one F(4), one F(5), and one F(6) atom. In the second Y site, Y(2) is bonded to one F(10), one F(11), one F(14), one F(15), one F(7), and one F(8) atom to form corner-sharing YF6 octahedra. The corner-sharing octahedra are not tilted. In the third Y site, Y(3) is bonded in an octahedral geometry to one F(13), one F(17), one F(18), one F(20), one F(3), and one F(9) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(3), one Ba(4), and one Y(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(3) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Ba(5), two equivalent Ba(1), and one Y(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(1) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Y(2) atom. In the ninth F site, F(9) is bonded to one Ba(3), two equivalent Ba(1), and one Y(3) atom to form a mixture of distorted edge and corner-sharing FBa3Y trigonal pyramids. In the tenth F site, F(10) is bonded in a linear geometry to two equivalent Y(2) atoms. In the eleventh F site, F(11) is bonded in a linear geometry to two equivalent Y(2) atoms. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Ba(1), one Ba(2), and one Ba(5) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(3) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(2) atom. In the fifteenth F site, F(15) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(5), and one Y(2) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), and two equivalent Ba(1) atoms. In the seventeenth F site, F(17) is bonded to one Ba(1), one Ba(4), one Ba(5), and one Y(3) atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the eighteenth F site, F(18) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(3) atom. In the nineteenth F site, F(19) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(1) atom. In the twentieth F site, F(20) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ba(5), and one Y(3) atom. is represented by the CIF card [CIF]
data_Ba5Y3F19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.243
_cell_length_b   11.697
_cell_length_c   11.838
_cell_angle_alpha   84.259
_cell_angle_beta   69.737
_cell_angle_gamma   74.958
_symmetry_Int_Tables_number   1
_cell_volume   1034.015
_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  0.282  0.462  0.480  1.0
  Ba  Ba1  1  0.259  0.172  0.274  1.0
  Ba  Ba2  1  0.270  0.669  0.806  1.0
  Ba  Ba3  1  0.571  0.719  0.173  1.0
  Ba  Ba4  1  0.948  0.815  0.323  1.0
  Ba  Ba5  1  0.052  0.185  0.677  1.0
  Ba  Ba6  1  0.429  0.281  0.827  1.0
  Ba  Ba7  1  0.730  0.331  0.194  1.0
  Ba  Ba8  1  0.741  0.828  0.726  1.0
  Ba  Ba9  1  0.718  0.538  0.520  1.0
  Y  Y10  1  0.161  0.517  0.165  1.0
  Y  Y11  1  0.742  0.003  0.013  1.0
  Y  Y12  1  0.664  0.162  0.486  1.0
  Y  Y13  1  0.336  0.838  0.514  1.0
  Y  Y14  1  0.258  0.997  0.987  1.0
  Y  Y15  1  0.839  0.483  0.835  1.0
  F  F16  1  0.280  0.664  0.159  1.0
  F  F17  1  0.271  0.487  0.970  1.0
  F  F18  1  0.087  0.853  0.667  1.0
  F  F19  1  0.044  0.558  0.359  1.0
  F  F20  1  0.019  0.377  0.213  1.0
  F  F21  1  0.364  0.392  0.229  1.0
  F  F22  1  0.612  0.178  0.091  1.0
  F  F23  1  0.203  0.178  0.051  1.0
  F  F24  1  0.354  0.648  0.562  1.0
  F  F25  1  0.500  0.000  0.000  1.0
  F  F26  1  0.000  0.000  0.000  1.0
  F  F27  1  0.134  0.289  0.464  1.0
  F  F28  1  0.542  0.182  0.346  1.0
  F  F29  1  0.682  0.920  0.191  1.0
  F  F30  1  0.199  0.934  0.173  1.0
  F  F31  1  0.439  0.464  0.693  1.0
  F  F32  1  0.389  0.238  0.608  1.0
  F  F33  1  0.748  0.204  0.628  1.0
  F  F34  1  0.928  0.659  0.162  1.0
  F  F35  1  0.260  0.029  0.485  1.0
  F  F36  1  0.740  0.971  0.515  1.0
  F  F37  1  0.072  0.341  0.838  1.0
  F  F38  1  0.252  0.796  0.372  1.0
  F  F39  1  0.611  0.762  0.392  1.0
  F  F40  1  0.561  0.536  0.307  1.0
  F  F41  1  0.801  0.066  0.827  1.0
  F  F42  1  0.318  0.080  0.809  1.0
  F  F43  1  0.458  0.818  0.654  1.0
  F  F44  1  0.866  0.711  0.536  1.0
  F  F45  1  0.646  0.352  0.438  1.0
  F  F46  1  0.797  0.822  0.949  1.0
  F  F47  1  0.388  0.822  0.909  1.0
  F  F48  1  0.636  0.608  0.771  1.0
  F  F49  1  0.981  0.623  0.787  1.0
  F  F50  1  0.956  0.442  0.641  1.0
  F  F51  1  0.913  0.147  0.333  1.0
  F  F52  1  0.729  0.513  0.030  1.0
  F  F53  1  0.720  0.336  0.841  1.0
[/CIF]
.
The material described by Ba5Y3F19 crystallizes in the triclinic P-1 space group. There are five inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one F(12), one F(17), one F(6), two equivalent F(16), two equivalent F(4), and two equivalent F(9) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(12), one F(13), one F(15), one F(20), one F(3), one F(5), one F(6), one F(7), and one F(8) atom. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one F(13), one F(16), one F(2), one F(3), one F(5), one F(6), one F(7), and one F(9) atom. In the fourth Ba site, Ba(4) is bonded in a 8-coordinate geometry to one F(1), one F(14), one F(16), one F(17), one F(18), one F(19), one F(2), and one F(8) atom. In the fifth Ba site, Ba(5) is bonded in a 9-coordinate geometry to one F(1), one F(12), one F(14), one F(15), one F(17), one F(18), one F(19), one F(20), and one F(4) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in an octahedral geometry to one F(1), one F(19), one F(2), one F(4), one F(5), and one F(6) atom. In the second Y site, Y(2) is bonded to one F(10), one F(11), one F(14), one F(15), one F(7), and one F(8) atom to form corner-sharing YF6 octahedra. The corner-sharing octahedra are not tilted. In the third Y site, Y(3) is bonded in an octahedral geometry to one F(13), one F(17), one F(18), one F(20), one F(3), and one F(9) atom. There are twenty inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(3), one Ba(4), and one Y(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(3) atom. In the fourth F site, F(4) is bonded in a 4-coordinate geometry to one Ba(5), two equivalent Ba(1), and one Y(1) atom. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the sixth F site, F(6) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Y(1) atom. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(4), and one Y(2) atom. In the ninth F site, F(9) is bonded to one Ba(3), two equivalent Ba(1), and one Y(3) atom to form a mixture of distorted edge and corner-sharing FBa3Y trigonal pyramids. In the tenth F site, F(10) is bonded in a linear geometry to two equivalent Y(2) atoms. In the eleventh F site, F(11) is bonded in a linear geometry to two equivalent Y(2) atoms. In the twelfth F site, F(12) is bonded in a trigonal planar geometry to one Ba(1), one Ba(2), and one Ba(5) atom. In the thirteenth F site, F(13) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(3) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(2) atom. In the fifteenth F site, F(15) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(5), and one Y(2) atom. In the sixteenth F site, F(16) is bonded in a 4-coordinate geometry to one Ba(3), one Ba(4), and two equivalent Ba(1) atoms. In the seventeenth F site, F(17) is bonded to one Ba(1), one Ba(4), one Ba(5), and one Y(3) atom to form a mixture of distorted edge and corner-sharing FBa3Y tetrahedra. In the eighteenth F site, F(18) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(3) atom. In the nineteenth F site, F(19) is bonded in a 3-coordinate geometry to one Ba(4), one Ba(5), and one Y(1) atom. In the twentieth F site, F(20) is bonded in a distorted trigonal planar geometry to one Ba(2), one Ba(5), and one Y(3) atom. is represented by the CIF card [CIF]
data_Ba5Y3F19
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.243
_cell_length_b   11.697
_cell_length_c   11.838
_cell_angle_alpha   84.259
_cell_angle_beta   69.737
_cell_angle_gamma   74.958
_symmetry_Int_Tables_number   1
_cell_volume   1034.015
_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  0.282  0.462  0.480  1.0
  Ba  Ba1  1  0.259  0.172  0.274  1.0
  Ba  Ba2  1  0.270  0.669  0.806  1.0
  Ba  Ba3  1  0.571  0.719  0.173  1.0
  Ba  Ba4  1  0.948  0.815  0.323  1.0
  Ba  Ba5  1  0.052  0.185  0.677  1.0
  Ba  Ba6  1  0.429  0.281  0.827  1.0
  Ba  Ba7  1  0.730  0.331  0.194  1.0
  Ba  Ba8  1  0.741  0.828  0.726  1.0
  Ba  Ba9  1  0.718  0.538  0.520  1.0
  Y  Y10  1  0.161  0.517  0.165  1.0
  Y  Y11  1  0.742  0.003  0.013  1.0
  Y  Y12  1  0.664  0.162  0.486  1.0
  Y  Y13  1  0.336  0.838  0.514  1.0
  Y  Y14  1  0.258  0.997  0.987  1.0
  Y  Y15  1  0.839  0.483  0.835  1.0
  F  F16  1  0.280  0.664  0.159  1.0
  F  F17  1  0.271  0.487  0.970  1.0
  F  F18  1  0.087  0.853  0.667  1.0
  F  F19  1  0.044  0.558  0.359  1.0
  F  F20  1  0.019  0.377  0.213  1.0
  F  F21  1  0.364  0.392  0.229  1.0
  F  F22  1  0.612  0.178  0.091  1.0
  F  F23  1  0.203  0.178  0.051  1.0
  F  F24  1  0.354  0.648  0.562  1.0
  F  F25  1  0.500  0.000  0.000  1.0
  F  F26  1  0.000  0.000  0.000  1.0
  F  F27  1  0.134  0.289  0.464  1.0
  F  F28  1  0.542  0.182  0.346  1.0
  F  F29  1  0.682  0.920  0.191  1.0
  F  F30  1  0.199  0.934  0.173  1.0
  F  F31  1  0.439  0.464  0.693  1.0
  F  F32  1  0.389  0.238  0.608  1.0
  F  F33  1  0.748  0.204  0.628  1.0
  F  F34  1  0.928  0.659  0.162  1.0
  F  F35  1  0.260  0.029  0.485  1.0
  F  F36  1  0.740  0.971  0.515  1.0
  F  F37  1  0.072  0.341  0.838  1.0
  F  F38  1  0.252  0.796  0.372  1.0
  F  F39  1  0.611  0.762  0.392  1.0
  F  F40  1  0.561  0.536  0.307  1.0
  F  F41  1  0.801  0.066  0.827  1.0
  F  F42  1  0.318  0.080  0.809  1.0
  F  F43  1  0.458  0.818  0.654  1.0
  F  F44  1  0.866  0.711  0.536  1.0
  F  F45  1  0.646  0.352  0.438  1.0
  F  F46  1  0.797  0.822  0.949  1.0
  F  F47  1  0.388  0.822  0.909  1.0
  F  F48  1  0.636  0.608  0.771  1.0
  F  F49  1  0.981  0.623  0.787  1.0
  F  F50  1  0.956  0.442  0.641  1.0
  F  F51  1  0.913  0.147  0.333  1.0
  F  F52  1  0.729  0.513  0.030  1.0
  F  F53  1  0.720  0.336  0.841  1.0
[/CIF]
.