The structure 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 7-coordinate geometry to one F(1), one F(10), one F(2), one F(3), one F(4), one F(5), one F(8), and one F(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(5), one F(7), one F(8), one F(9), and two equivalent F(10) atoms. There are two 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(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. In the second Y site, Y(2) is bonded in a distorted pentagonal bipyramidal geometry to one F(1), one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ba(1), 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(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Y(1), and one Y(2) atom. In the fifth F site, F(5) is bonded in a trigonal pyramidal geometry to one Ba(1), one Ba(2), one Y(1), and one Y(2) atom. In the sixth F site, F(6) is bonded in a distorted linear geometry to one Y(1) and one Y(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Y(1), and one Y(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Y(1) atom. is represented by the CIF file [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.806
_cell_length_b   5.625
_cell_length_c   8.344
_cell_angle_alpha   87.169
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   459.623
_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  0.568  0.001  0.743  1.0
  Ba  Ba1  1  0.301  0.498  0.006  1.0
  Ba  Ba2  1  0.801  0.502  0.994  1.0
  Ba  Ba3  1  0.068  0.999  0.257  1.0
  Y  Y4  1  0.062  0.005  0.738  1.0
  Y  Y5  1  0.318  0.468  0.541  1.0
  Y  Y6  1  0.818  0.532  0.459  1.0
  Y  Y7  1  0.562  0.995  0.262  1.0
  F  F8  1  0.688  0.856  0.490  1.0
  F  F9  1  0.596  0.189  0.020  1.0
  F  F10  1  0.345  0.100  0.181  1.0
  F  F11  1  0.483  0.229  0.474  1.0
  F  F12  1  0.289  0.174  0.781  1.0
  F  F13  1  0.940  0.240  0.569  1.0
  F  F14  1  0.697  0.318  0.296  1.0
  F  F15  1  0.721  0.425  0.690  1.0
  F  F16  1  0.956  0.437  0.253  1.0
  F  F17  1  0.035  0.282  0.920  1.0
  F  F18  1  0.535  0.718  0.080  1.0
  F  F19  1  0.456  0.563  0.747  1.0
  F  F20  1  0.221  0.575  0.310  1.0
  F  F21  1  0.197  0.682  0.704  1.0
  F  F22  1  0.440  0.760  0.431  1.0
  F  F23  1  0.789  0.826  0.219  1.0
  F  F24  1  0.983  0.771  0.526  1.0
  F  F25  1  0.845  0.900  0.819  1.0
  F  F26  1  0.096  0.811  0.980  1.0
  F  F27  1  0.188  0.144  0.510  1.0
[/CIF]
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The structure 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 7-coordinate geometry to one F(1), one F(10), one F(2), one F(3), one F(4), one F(5), one F(8), and one F(9) atom. In the second Ba site, Ba(2) is bonded in a 8-coordinate geometry to one F(2), one F(3), one F(5), one F(7), one F(8), one F(9), and two equivalent F(10) atoms. There are two 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(2), one F(3), one F(4), one F(5), one F(6), and one F(7) atom. In the second Y site, Y(2) is bonded in a distorted pentagonal bipyramidal geometry to one F(1), one F(4), one F(5), one F(6), one F(7), one F(8), and one F(9) atom. There are ten inequivalent F sites. In the first F site, F(1) is bonded in a trigonal planar geometry to one Ba(1), 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(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Y(1), and one Y(2) atom. In the fifth F site, F(5) is bonded in a trigonal pyramidal geometry to one Ba(1), one Ba(2), one Y(1), and one Y(2) atom. In the sixth F site, F(6) is bonded in a distorted linear geometry to one Y(1) and one Y(2) atom. In the seventh F site, F(7) is bonded in a distorted bent 150 degrees geometry to one Ba(2), one Y(1), and one Y(2) atom. In the eighth F site, F(8) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the ninth F site, F(9) is bonded in a distorted trigonal non-coplanar geometry to one Ba(1), one Ba(2), and one Y(2) atom. In the tenth F site, F(10) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Y(1) atom. is represented by the CIF file [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.806
_cell_length_b   5.625
_cell_length_c   8.344
_cell_angle_alpha   87.169
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   459.623
_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  0.568  0.001  0.743  1.0
  Ba  Ba1  1  0.301  0.498  0.006  1.0
  Ba  Ba2  1  0.801  0.502  0.994  1.0
  Ba  Ba3  1  0.068  0.999  0.257  1.0
  Y  Y4  1  0.062  0.005  0.738  1.0
  Y  Y5  1  0.318  0.468  0.541  1.0
  Y  Y6  1  0.818  0.532  0.459  1.0
  Y  Y7  1  0.562  0.995  0.262  1.0
  F  F8  1  0.688  0.856  0.490  1.0
  F  F9  1  0.596  0.189  0.020  1.0
  F  F10  1  0.345  0.100  0.181  1.0
  F  F11  1  0.483  0.229  0.474  1.0
  F  F12  1  0.289  0.174  0.781  1.0
  F  F13  1  0.940  0.240  0.569  1.0
  F  F14  1  0.697  0.318  0.296  1.0
  F  F15  1  0.721  0.425  0.690  1.0
  F  F16  1  0.956  0.437  0.253  1.0
  F  F17  1  0.035  0.282  0.920  1.0
  F  F18  1  0.535  0.718  0.080  1.0
  F  F19  1  0.456  0.563  0.747  1.0
  F  F20  1  0.221  0.575  0.310  1.0
  F  F21  1  0.197  0.682  0.704  1.0
  F  F22  1  0.440  0.760  0.431  1.0
  F  F23  1  0.789  0.826  0.219  1.0
  F  F24  1  0.983  0.771  0.526  1.0
  F  F25  1  0.845  0.900  0.819  1.0
  F  F26  1  0.096  0.811  0.980  1.0
  F  F27  1  0.188  0.144  0.510  1.0
[/CIF]
.