The compound described by BaYF5 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Y(1) is bonded to one F(1), one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.460
_cell_length_b   5.627
_cell_length_c   15.502
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.213
_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  0.504  0.441  0.104  1.0
  Ba  Ba1  1  0.496  0.941  0.396  1.0
  Ba  Ba2  1  0.996  0.559  0.604  1.0
  Ba  Ba3  1  0.004  0.059  0.896  1.0
  Y  Y4  1  0.019  0.940  0.173  1.0
  Y  Y5  1  0.981  0.440  0.327  1.0
  Y  Y6  1  0.481  0.060  0.673  1.0
  Y  Y7  1  0.519  0.560  0.827  1.0
  F  F8  1  0.969  0.593  0.113  1.0
  F  F9  1  0.868  0.108  0.057  1.0
  F  F10  1  0.361  0.928  0.100  1.0
  F  F11  1  0.758  0.212  0.233  1.0
  F  F12  1  0.241  0.235  0.236  1.0
  F  F13  1  0.759  0.735  0.264  1.0
  F  F14  1  0.242  0.712  0.267  1.0
  F  F15  1  0.639  0.428  0.400  1.0
  F  F16  1  0.132  0.608  0.443  1.0
  F  F17  1  0.031  0.093  0.387  1.0
  F  F18  1  0.531  0.407  0.613  1.0
  F  F19  1  0.632  0.892  0.557  1.0
  F  F20  1  0.139  0.072  0.600  1.0
  F  F21  1  0.742  0.788  0.733  1.0
  F  F22  1  0.259  0.765  0.736  1.0
  F  F23  1  0.741  0.265  0.764  1.0
  F  F24  1  0.258  0.288  0.767  1.0
  F  F25  1  0.861  0.572  0.900  1.0
  F  F26  1  0.368  0.392  0.943  1.0
  F  F27  1  0.469  0.907  0.887  1.0
[/CIF]
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The compound described by BaYF5 crystallizes in the orthorhombic P2_12_12_1 space group. Ba(1) is bonded in a 10-coordinate geometry to two equivalent F(1), two equivalent F(2), two equivalent F(3), two equivalent F(4), and two equivalent F(5) atoms. Y(1) is bonded to one F(1), one F(2), one F(3), two equivalent F(4), and two equivalent F(5) atoms to form distorted edge-sharing YF7 pentagonal bipyramids. There are five inequivalent F sites. In the first F site, F(1) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the second F site, F(2) is bonded in a distorted trigonal planar geometry to two equivalent Ba(1) and one Y(1) atom. In the third F site, F(3) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Y(1) atom. In the fourth F site, F(4) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. In the fifth F site, F(5) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. is represented by the CIF file [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.460
_cell_length_b   5.627
_cell_length_c   15.502
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   476.213
_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  0.504  0.441  0.104  1.0
  Ba  Ba1  1  0.496  0.941  0.396  1.0
  Ba  Ba2  1  0.996  0.559  0.604  1.0
  Ba  Ba3  1  0.004  0.059  0.896  1.0
  Y  Y4  1  0.019  0.940  0.173  1.0
  Y  Y5  1  0.981  0.440  0.327  1.0
  Y  Y6  1  0.481  0.060  0.673  1.0
  Y  Y7  1  0.519  0.560  0.827  1.0
  F  F8  1  0.969  0.593  0.113  1.0
  F  F9  1  0.868  0.108  0.057  1.0
  F  F10  1  0.361  0.928  0.100  1.0
  F  F11  1  0.758  0.212  0.233  1.0
  F  F12  1  0.241  0.235  0.236  1.0
  F  F13  1  0.759  0.735  0.264  1.0
  F  F14  1  0.242  0.712  0.267  1.0
  F  F15  1  0.639  0.428  0.400  1.0
  F  F16  1  0.132  0.608  0.443  1.0
  F  F17  1  0.031  0.093  0.387  1.0
  F  F18  1  0.531  0.407  0.613  1.0
  F  F19  1  0.632  0.892  0.557  1.0
  F  F20  1  0.139  0.072  0.600  1.0
  F  F21  1  0.742  0.788  0.733  1.0
  F  F22  1  0.259  0.765  0.736  1.0
  F  F23  1  0.741  0.265  0.764  1.0
  F  F24  1  0.258  0.288  0.767  1.0
  F  F25  1  0.861  0.572  0.900  1.0
  F  F26  1  0.368  0.392  0.943  1.0
  F  F27  1  0.469  0.907  0.887  1.0
[/CIF]
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