The compound described by BaYF5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(8), one F(9), two equivalent F(4), and two equivalent F(7) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(10), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one F(1), one F(10), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form corner-sharing YF7 pentagonal bipyramids. In the second Y site, Y(2) is bonded to one F(1), one F(10), one F(3), one F(5), one F(6), one F(8), and one F(9) atom to form distorted corner-sharing YF7 pentagonal bipyramids. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Y(1) and one Y(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the fourth F site, F(4) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of distorted corner, edge, and face-sharing FBa3Y tetrahedra. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(2), one Y(1), and one Y(2) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Y(1), and one Y(2) atom. In the seventh F site, F(7) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of distorted corner, edge, and face-sharing FBa3Y tetrahedra. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Ba(2), one Y(1), and one Y(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.684
_cell_length_b   7.685
_cell_length_c   8.078
_cell_angle_alpha   88.724
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.863
_cell_formula_units_Z   4
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  0.752  0.859  0.035  1.0
  Ba  Ba1  1  0.751  0.331  0.765  1.0
  Ba  Ba2  1  0.252  0.141  0.965  1.0
  Ba  Ba3  1  0.251  0.669  0.235  1.0
  Y  Y4  1  0.248  0.691  0.759  1.0
  Y  Y5  1  0.248  0.218  0.481  1.0
  Y  Y6  1  0.748  0.782  0.519  1.0
  Y  Y7  1  0.748  0.309  0.241  1.0
  F  F8  1  0.253  0.944  0.625  1.0
  F  F9  1  0.751  0.514  0.048  1.0
  F  F10  1  0.750  0.975  0.717  1.0
  F  F11  1  0.417  0.823  0.957  1.0
  F  F12  1  0.448  0.343  0.305  1.0
  F  F13  1  0.040  0.339  0.314  1.0
  F  F14  1  0.086  0.822  0.958  1.0
  F  F15  1  0.439  0.242  0.681  1.0
  F  F16  1  0.062  0.236  0.685  1.0
  F  F17  1  0.742  0.478  0.461  1.0
  F  F18  1  0.586  0.178  0.042  1.0
  F  F19  1  0.242  0.522  0.539  1.0
  F  F20  1  0.562  0.764  0.315  1.0
  F  F21  1  0.939  0.758  0.319  1.0
  F  F22  1  0.917  0.177  0.043  1.0
  F  F23  1  0.250  0.025  0.283  1.0
  F  F24  1  0.540  0.661  0.686  1.0
  F  F25  1  0.948  0.657  0.695  1.0
  F  F26  1  0.753  0.056  0.375  1.0
  F  F27  1  0.251  0.486  0.952  1.0
[/CIF]
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The compound described by BaYF5 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(8), one F(9), two equivalent F(4), and two equivalent F(7) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one F(10), one F(2), one F(3), one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. There are two inequivalent Y sites. In the first Y site, Y(1) is bonded to one F(1), one F(10), one F(2), one F(4), one F(5), one F(6), and one F(7) atom to form corner-sharing YF7 pentagonal bipyramids. In the second Y site, Y(2) is bonded to one F(1), one F(10), one F(3), one F(5), one F(6), one F(8), and one F(9) atom to form distorted corner-sharing YF7 pentagonal bipyramids. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a distorted linear geometry to one Y(1) and one Y(2) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Y(1) atom. In the third F site, F(3) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the fourth F site, F(4) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of distorted corner, edge, and face-sharing FBa3Y tetrahedra. In the fifth F site, F(5) is bonded in a 3-coordinate geometry to one Ba(2), one Y(1), and one Y(2) atom. In the sixth F site, F(6) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Y(1), and one Y(2) atom. In the seventh F site, F(7) is bonded to one Ba(2), two equivalent Ba(1), and one Y(1) atom to form a mixture of distorted corner, edge, and face-sharing FBa3Y tetrahedra. In the eighth F site, F(8) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the ninth F site, F(9) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the tenth F site, F(10) is bonded in a distorted trigonal planar geometry to one Ba(2), one Y(1), and one Y(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.684
_cell_length_b   7.685
_cell_length_c   8.078
_cell_angle_alpha   88.724
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.863
_cell_formula_units_Z   4
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  0.752  0.859  0.035  1.0
  Ba  Ba1  1  0.751  0.331  0.765  1.0
  Ba  Ba2  1  0.252  0.141  0.965  1.0
  Ba  Ba3  1  0.251  0.669  0.235  1.0
  Y  Y4  1  0.248  0.691  0.759  1.0
  Y  Y5  1  0.248  0.218  0.481  1.0
  Y  Y6  1  0.748  0.782  0.519  1.0
  Y  Y7  1  0.748  0.309  0.241  1.0
  F  F8  1  0.253  0.944  0.625  1.0
  F  F9  1  0.751  0.514  0.048  1.0
  F  F10  1  0.750  0.975  0.717  1.0
  F  F11  1  0.417  0.823  0.957  1.0
  F  F12  1  0.448  0.343  0.305  1.0
  F  F13  1  0.040  0.339  0.314  1.0
  F  F14  1  0.086  0.822  0.958  1.0
  F  F15  1  0.439  0.242  0.681  1.0
  F  F16  1  0.062  0.236  0.685  1.0
  F  F17  1  0.742  0.478  0.461  1.0
  F  F18  1  0.586  0.178  0.042  1.0
  F  F19  1  0.242  0.522  0.539  1.0
  F  F20  1  0.562  0.764  0.315  1.0
  F  F21  1  0.939  0.758  0.319  1.0
  F  F22  1  0.917  0.177  0.043  1.0
  F  F23  1  0.250  0.025  0.283  1.0
  F  F24  1  0.540  0.661  0.686  1.0
  F  F25  1  0.948  0.657  0.695  1.0
  F  F26  1  0.753  0.056  0.375  1.0
  F  F27  1  0.251  0.486  0.952  1.0
[/CIF]
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