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 9-coordinate geometry to one F(11), one F(12), one F(14), one F(3), one F(5), two equivalent F(13), and two equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(14), one F(15), one F(4), one F(6), one F(8), and two equivalent F(10) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one F(1), one F(11), one F(15), one F(3), one F(4), one F(7), and one F(9) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one F(1), one F(10), one F(12), one F(15), one F(8), one F(9), and two equivalent F(6) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one F(10), one F(11), one F(13), one F(2), one F(4), one F(5), one F(6), and one F(8) atom. In the third Y site, Y(3) is bonded to one F(11), one F(13), one F(14), one F(3), one F(5), and two equivalent F(7) atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(2) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(3), and one Y(3) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Y(2), and one Y(3) atom. In the sixth F site, F(6) is bonded to one Ba(2), one Y(2), and two equivalent Y(1) atoms to form distorted edge-sharing FBaY3 tetrahedra. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Ba(3) and two equivalent Y(3) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Y(1), and one Y(2) atom. In the ninth F site, F(9) is bonded in a distorted water-like geometry to one Ba(3) and one Y(1) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Y(1), and one Y(2) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(3), one Y(2), and one Y(3) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the thirteenth F site, F(13) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Y(2), and one Y(3) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(3) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.445
_cell_length_b   8.667
_cell_length_c   11.377
_cell_angle_alpha   78.546
_cell_angle_beta   87.109
_cell_angle_gamma   75.688
_symmetry_Int_Tables_number   1
_cell_volume   697.112
_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  0.268  0.380  0.927  1.0
  Ba  Ba1  1  0.258  0.720  0.597  1.0
  Ba  Ba2  1  0.344  0.036  0.265  1.0
  Ba  Ba3  1  0.656  0.964  0.735  1.0
  Ba  Ba4  1  0.742  0.280  0.403  1.0
  Ba  Ba5  1  0.732  0.620  0.073  1.0
  Y  Y6  1  0.206  0.278  0.568  1.0
  Y  Y7  1  0.217  0.549  0.259  1.0
  Y  Y8  1  0.795  0.167  0.013  1.0
  Y  Y9  1  0.205  0.833  0.987  1.0
  Y  Y10  1  0.783  0.451  0.741  1.0
  Y  Y11  1  0.794  0.722  0.432  1.0
  F  F12  1  0.135  0.125  0.446  1.0
  F  F13  1  0.091  0.410  0.149  1.0
  F  F14  1  0.516  0.133  0.058  1.0
  F  F15  1  0.424  0.313  0.278  1.0
  F  F16  1  0.987  0.267  0.875  1.0
  F  F17  1  0.990  0.544  0.606  1.0
  F  F18  1  0.100  0.056  0.072  1.0
  F  F19  1  0.082  0.749  0.366  1.0
  F  F20  1  0.282  0.057  0.711  1.0
  F  F21  1  0.336  0.478  0.450  1.0
  F  F22  1  0.348  0.771  0.178  1.0
  F  F23  1  0.317  0.395  0.700  1.0
  F  F24  1  0.651  0.430  0.940  1.0
  F  F25  1  0.782  0.289  0.165  1.0
  F  F26  1  0.505  0.159  0.540  1.0
  F  F27  1  0.495  0.841  0.460  1.0
  F  F28  1  0.218  0.711  0.835  1.0
  F  F29  1  0.349  0.570  0.060  1.0
  F  F30  1  0.683  0.605  0.300  1.0
  F  F31  1  0.652  0.229  0.822  1.0
  F  F32  1  0.664  0.522  0.550  1.0
  F  F33  1  0.718  0.943  0.289  1.0
  F  F34  1  0.918  0.251  0.634  1.0
  F  F35  1  0.900  0.944  0.928  1.0
  F  F36  1  0.010  0.456  0.394  1.0
  F  F37  1  0.013  0.733  0.125  1.0
  F  F38  1  0.576  0.687  0.722  1.0
  F  F39  1  0.484  0.867  0.942  1.0
  F  F40  1  0.909  0.590  0.851  1.0
  F  F41  1  0.865  0.875  0.554  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 9-coordinate geometry to one F(11), one F(12), one F(14), one F(3), one F(5), two equivalent F(13), and two equivalent F(2) atoms. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one F(1), one F(12), one F(14), one F(15), one F(4), one F(6), one F(8), and two equivalent F(10) atoms. In the third Ba site, Ba(3) is bonded in a 7-coordinate geometry to one F(1), one F(11), one F(15), one F(3), one F(4), one F(7), and one F(9) atom. There are three inequivalent Y sites. In the first Y site, Y(1) is bonded in a 8-coordinate geometry to one F(1), one F(10), one F(12), one F(15), one F(8), one F(9), and two equivalent F(6) atoms. In the second Y site, Y(2) is bonded in a 8-coordinate geometry to one F(10), one F(11), one F(13), one F(2), one F(4), one F(5), one F(6), and one F(8) atom. In the third Y site, Y(3) is bonded to one F(11), one F(13), one F(14), one F(3), one F(5), and two equivalent F(7) atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are fifteen inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Y(1) atom. In the second F site, F(2) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(2) atom. In the third F site, F(3) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(3), and one Y(3) atom. In the fourth F site, F(4) is bonded in a trigonal planar geometry to one Ba(2), one Ba(3), and one Y(2) atom. In the fifth F site, F(5) is bonded in a trigonal non-coplanar geometry to one Ba(1), one Y(2), and one Y(3) atom. In the sixth F site, F(6) is bonded to one Ba(2), one Y(2), and two equivalent Y(1) atoms to form distorted edge-sharing FBaY3 tetrahedra. In the seventh F site, F(7) is bonded in a 3-coordinate geometry to one Ba(3) and two equivalent Y(3) atoms. In the eighth F site, F(8) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Y(1), and one Y(2) atom. In the ninth F site, F(9) is bonded in a distorted water-like geometry to one Ba(3) and one Y(1) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to two equivalent Ba(2), one Y(1), and one Y(2) atom. In the eleventh F site, F(11) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(3), one Y(2), and one Y(3) atom. In the twelfth F site, F(12) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the thirteenth F site, F(13) is bonded in a 4-coordinate geometry to two equivalent Ba(1), one Y(2), and one Y(3) atom. In the fourteenth F site, F(14) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(3) atom. In the fifteenth F site, F(15) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one Y(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.445
_cell_length_b   8.667
_cell_length_c   11.377
_cell_angle_alpha   78.546
_cell_angle_beta   87.109
_cell_angle_gamma   75.688
_symmetry_Int_Tables_number   1
_cell_volume   697.112
_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  0.268  0.380  0.927  1.0
  Ba  Ba1  1  0.258  0.720  0.597  1.0
  Ba  Ba2  1  0.344  0.036  0.265  1.0
  Ba  Ba3  1  0.656  0.964  0.735  1.0
  Ba  Ba4  1  0.742  0.280  0.403  1.0
  Ba  Ba5  1  0.732  0.620  0.073  1.0
  Y  Y6  1  0.206  0.278  0.568  1.0
  Y  Y7  1  0.217  0.549  0.259  1.0
  Y  Y8  1  0.795  0.167  0.013  1.0
  Y  Y9  1  0.205  0.833  0.987  1.0
  Y  Y10  1  0.783  0.451  0.741  1.0
  Y  Y11  1  0.794  0.722  0.432  1.0
  F  F12  1  0.135  0.125  0.446  1.0
  F  F13  1  0.091  0.410  0.149  1.0
  F  F14  1  0.516  0.133  0.058  1.0
  F  F15  1  0.424  0.313  0.278  1.0
  F  F16  1  0.987  0.267  0.875  1.0
  F  F17  1  0.990  0.544  0.606  1.0
  F  F18  1  0.100  0.056  0.072  1.0
  F  F19  1  0.082  0.749  0.366  1.0
  F  F20  1  0.282  0.057  0.711  1.0
  F  F21  1  0.336  0.478  0.450  1.0
  F  F22  1  0.348  0.771  0.178  1.0
  F  F23  1  0.317  0.395  0.700  1.0
  F  F24  1  0.651  0.430  0.940  1.0
  F  F25  1  0.782  0.289  0.165  1.0
  F  F26  1  0.505  0.159  0.540  1.0
  F  F27  1  0.495  0.841  0.460  1.0
  F  F28  1  0.218  0.711  0.835  1.0
  F  F29  1  0.349  0.570  0.060  1.0
  F  F30  1  0.683  0.605  0.300  1.0
  F  F31  1  0.652  0.229  0.822  1.0
  F  F32  1  0.664  0.522  0.550  1.0
  F  F33  1  0.718  0.943  0.289  1.0
  F  F34  1  0.918  0.251  0.634  1.0
  F  F35  1  0.900  0.944  0.928  1.0
  F  F36  1  0.010  0.456  0.394  1.0
  F  F37  1  0.013  0.733  0.125  1.0
  F  F38  1  0.576  0.687  0.722  1.0
  F  F39  1  0.484  0.867  0.942  1.0
  F  F40  1  0.909  0.590  0.851  1.0
  F  F41  1  0.865  0.875  0.554  1.0
[/CIF]
.