The compound described by BaYF5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(10), one F(12), one F(4), one F(8), one F(9), two equivalent F(15), and two equivalent F(6) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(10), one F(11), one F(14), one F(2), one F(4), one F(5), one F(6), one F(8), and two equivalent F(13) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one F(11), one F(13), one F(14), one F(3), one F(5), one F(9), and two equivalent F(7) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one F(11), one F(12), one F(13), one F(3), one F(5), one F(9), and two equivalent F(2) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(14), one F(15), one F(6), one F(8), and two equivalent F(10) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one F(1), one F(11), one F(15), one F(3), one F(4), one F(7), one F(8), and one F(9) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Y(2), and one Y(3) atom. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(2) and two equivalent Y(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(3), one Y(1), and one Y(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(3) 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(2), two equivalent Ba(1), and one Y(2) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to two equivalent Ba(3) and one Y(3) atom. In the eighth F site, F(8) is bonded to one Ba(1), one Ba(2), one Y(2), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the ninth F site, F(9) is bonded to one Ba(1), one Ba(3), one Y(1), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the tenth F site, F(10) is bonded to one Ba(1), one Ba(2), and two equivalent Y(2) atoms to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the eleventh F site, F(11) is bonded to one Ba(2), one Ba(3), one Y(1), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Y(1), and one Y(2) atom. In the thirteenth F site, F(13) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one Y(1) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the fifteenth F site, F(15) is bonded to two equivalent Ba(1), one Y(2), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.547
_cell_length_b   8.764
_cell_length_c   11.019
_cell_angle_alpha   77.936
_cell_angle_beta   75.500
_cell_angle_gamma   68.946
_symmetry_Int_Tables_number   1
_cell_volume   652.774
_cell_formula_units_Z   6
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  0.225  0.202  0.560  1.0
  Ba  Ba1  1  0.291  0.495  0.223  1.0
  Ba  Ba2  1  0.740  0.138  0.070  1.0
  Ba  Ba3  1  0.260  0.862  0.930  1.0
  Ba  Ba4  1  0.709  0.505  0.777  1.0
  Ba  Ba5  1  0.775  0.798  0.440  1.0
  Y  Y6  1  0.228  0.346  0.916  1.0
  Y  Y7  1  0.257  0.664  0.573  1.0
  Y  Y8  1  0.284  0.979  0.259  1.0
  Y  Y9  1  0.716  0.021  0.741  1.0
  Y  Y10  1  0.743  0.336  0.427  1.0
  Y  Y11  1  0.772  0.654  0.084  1.0
  F  F12  1  0.011  0.116  0.386  1.0
  F  F13  1  0.035  0.416  0.110  1.0
  F  F14  1  0.359  0.142  0.069  1.0
  F  F15  1  0.352  0.180  0.311  1.0
  F  F16  1  0.002  0.261  0.884  1.0
  F  F17  1  0.011  0.561  0.600  1.0
  F  F18  1  0.069  0.015  0.142  1.0
  F  F19  1  0.164  0.757  0.371  1.0
  F  F20  1  0.375  0.109  0.786  1.0
  F  F21  1  0.396  0.438  0.456  1.0
  F  F22  1  0.418  0.759  0.139  1.0
  F  F23  1  0.320  0.435  0.714  1.0
  F  F24  1  0.659  0.475  0.039  1.0
  F  F25  1  0.677  0.257  0.275  1.0
  F  F26  1  0.626  0.117  0.540  1.0
  F  F27  1  0.374  0.883  0.460  1.0
  F  F28  1  0.323  0.743  0.725  1.0
  F  F29  1  0.341  0.525  0.961  1.0
  F  F30  1  0.680  0.565  0.286  1.0
  F  F31  1  0.582  0.241  0.861  1.0
  F  F32  1  0.604  0.562  0.544  1.0
  F  F33  1  0.625  0.891  0.214  1.0
  F  F34  1  0.836  0.243  0.629  1.0
  F  F35  1  0.931  0.985  0.858  1.0
  F  F36  1  0.989  0.439  0.400  1.0
  F  F37  1  0.998  0.739  0.116  1.0
  F  F38  1  0.648  0.820  0.689  1.0
  F  F39  1  0.641  0.858  0.931  1.0
  F  F40  1  0.965  0.584  0.890  1.0
  F  F41  1  0.989  0.884  0.614  1.0
[/CIF]
.
The compound described by BaYF5 crystallizes in the triclinic P-1 space group. There are three inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one F(1), one F(10), one F(12), one F(4), one F(8), one F(9), two equivalent F(15), and two equivalent F(6) atoms. In the second Ba site, Ba(2) is bonded in a 10-coordinate geometry to one F(10), one F(11), one F(14), one F(2), one F(4), one F(5), one F(6), one F(8), and two equivalent F(13) atoms. In the third Ba site, Ba(3) is bonded in a 8-coordinate geometry to one F(11), one F(13), one F(14), one F(3), one F(5), one F(9), and two equivalent F(7) atoms. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one F(11), one F(12), one F(13), one F(3), one F(5), one F(9), and two equivalent F(2) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(14), one F(15), one F(6), one F(8), and two equivalent F(10) atoms. In the third Y site, Y(3) is bonded in a 8-coordinate geometry to one F(1), one F(11), one F(15), one F(3), one F(4), one F(7), one F(8), and one F(9) atom. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a bent 150 degrees geometry to one Ba(1), one Y(2), and one Y(3) atom. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(2) and two equivalent Y(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(3), one Y(1), and one Y(3) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(3) 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(2), two equivalent Ba(1), and one Y(2) atom. In the seventh F site, F(7) is bonded in a distorted T-shaped geometry to two equivalent Ba(3) and one Y(3) atom. In the eighth F site, F(8) is bonded to one Ba(1), one Ba(2), one Y(2), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the ninth F site, F(9) is bonded to one Ba(1), one Ba(3), one Y(1), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the tenth F site, F(10) is bonded to one Ba(1), one Ba(2), and two equivalent Y(2) atoms to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the eleventh F site, F(11) is bonded to one Ba(2), one Ba(3), one Y(1), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. In the twelfth F site, F(12) is bonded in a distorted bent 150 degrees geometry to one Ba(1), one Y(1), and one Y(2) atom. In the thirteenth F site, F(13) is bonded in a 4-coordinate geometry to one Ba(3), two equivalent Ba(2), and one Y(1) atom. In the fourteenth F site, F(14) is bonded in a 2-coordinate geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the fifteenth F site, F(15) is bonded to two equivalent Ba(1), one Y(2), and one Y(3) atom to form a mixture of edge and corner-sharing FBa2Y2 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.547
_cell_length_b   8.764
_cell_length_c   11.019
_cell_angle_alpha   77.936
_cell_angle_beta   75.500
_cell_angle_gamma   68.946
_symmetry_Int_Tables_number   1
_cell_volume   652.774
_cell_formula_units_Z   6
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  0.225  0.202  0.560  1.0
  Ba  Ba1  1  0.291  0.495  0.223  1.0
  Ba  Ba2  1  0.740  0.138  0.070  1.0
  Ba  Ba3  1  0.260  0.862  0.930  1.0
  Ba  Ba4  1  0.709  0.505  0.777  1.0
  Ba  Ba5  1  0.775  0.798  0.440  1.0
  Y  Y6  1  0.228  0.346  0.916  1.0
  Y  Y7  1  0.257  0.664  0.573  1.0
  Y  Y8  1  0.284  0.979  0.259  1.0
  Y  Y9  1  0.716  0.021  0.741  1.0
  Y  Y10  1  0.743  0.336  0.427  1.0
  Y  Y11  1  0.772  0.654  0.084  1.0
  F  F12  1  0.011  0.116  0.386  1.0
  F  F13  1  0.035  0.416  0.110  1.0
  F  F14  1  0.359  0.142  0.069  1.0
  F  F15  1  0.352  0.180  0.311  1.0
  F  F16  1  0.002  0.261  0.884  1.0
  F  F17  1  0.011  0.561  0.600  1.0
  F  F18  1  0.069  0.015  0.142  1.0
  F  F19  1  0.164  0.757  0.371  1.0
  F  F20  1  0.375  0.109  0.786  1.0
  F  F21  1  0.396  0.438  0.456  1.0
  F  F22  1  0.418  0.759  0.139  1.0
  F  F23  1  0.320  0.435  0.714  1.0
  F  F24  1  0.659  0.475  0.039  1.0
  F  F25  1  0.677  0.257  0.275  1.0
  F  F26  1  0.626  0.117  0.540  1.0
  F  F27  1  0.374  0.883  0.460  1.0
  F  F28  1  0.323  0.743  0.725  1.0
  F  F29  1  0.341  0.525  0.961  1.0
  F  F30  1  0.680  0.565  0.286  1.0
  F  F31  1  0.582  0.241  0.861  1.0
  F  F32  1  0.604  0.562  0.544  1.0
  F  F33  1  0.625  0.891  0.214  1.0
  F  F34  1  0.836  0.243  0.629  1.0
  F  F35  1  0.931  0.985  0.858  1.0
  F  F36  1  0.989  0.439  0.400  1.0
  F  F37  1  0.998  0.739  0.116  1.0
  F  F38  1  0.648  0.820  0.689  1.0
  F  F39  1  0.641  0.858  0.931  1.0
  F  F40  1  0.965  0.584  0.890  1.0
  F  F41  1  0.989  0.884  0.614  1.0
[/CIF]
.