The material structure described by BaY2F8 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent F(2), two equivalent F(3), and eight equivalent F(1) atoms to form face-sharing BaF12 cuboctahedra. Y(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaY2F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.309
_cell_length_b   6.309
_cell_length_c   4.266
_cell_angle_alpha   84.624
_cell_angle_beta   84.624
_cell_angle_gamma   112.836
_symmetry_Int_Tables_number   1
_cell_volume   154.230
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Y  Y1  1  0.676  0.324  0.000  1.0
  Y  Y2  1  0.324  0.676  0.000  1.0
  F  F3  1  0.953  0.673  0.064  1.0
  F  F4  1  0.673  0.953  0.064  1.0
  F  F5  1  0.608  0.608  0.722  1.0
  F  F6  1  0.259  0.741  0.500  1.0
  F  F7  1  0.741  0.259  0.500  1.0
  F  F8  1  0.392  0.392  0.278  1.0
  F  F9  1  0.327  0.047  0.936  1.0
  F  F10  1  0.047  0.327  0.936  1.0
[/CIF]
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The material structure described by BaY2F8 crystallizes in the monoclinic C2/m space group. Ba(1) is bonded to two equivalent F(2), two equivalent F(3), and eight equivalent F(1) atoms to form face-sharing BaF12 cuboctahedra. Y(1) is bonded in a 8-coordinate geometry to two equivalent F(2), two equivalent F(3), and four equivalent F(1) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded in a 4-coordinate geometry to two equivalent Ba(1) and two equivalent Y(1) atoms. In the second F site, F(2) is bonded in a trigonal non-coplanar geometry to one Ba(1) and two equivalent Y(1) atoms. In the third F site, F(3) is bonded in a 3-coordinate geometry to one Ba(1) and two equivalent Y(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaY2F8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.309
_cell_length_b   6.309
_cell_length_c   4.266
_cell_angle_alpha   84.624
_cell_angle_beta   84.624
_cell_angle_gamma   112.836
_symmetry_Int_Tables_number   1
_cell_volume   154.230
_cell_formula_units_Z   1
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  0.000  0.000  0.500  1.0
  Y  Y1  1  0.676  0.324  0.000  1.0
  Y  Y2  1  0.324  0.676  0.000  1.0
  F  F3  1  0.953  0.673  0.064  1.0
  F  F4  1  0.673  0.953  0.064  1.0
  F  F5  1  0.608  0.608  0.722  1.0
  F  F6  1  0.259  0.741  0.500  1.0
  F  F7  1  0.741  0.259  0.500  1.0
  F  F8  1  0.392  0.392  0.278  1.0
  F  F9  1  0.327  0.047  0.936  1.0
  F  F10  1  0.047  0.327  0.936  1.0
[/CIF]
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