The material described by BaYF5 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms to form a mixture of face and corner-sharing BaF12 cuboctahedra. Y(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing FBa2Y2 tetrahedra. In the second F site, F(2) is bonded to two equivalent Ba(1) and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing FBa2Y2 tetrahedra. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.915
_cell_length_b   3.916
_cell_length_c   6.758
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   103.616
_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  1.000  0.500  1.0
  F  F1  1  0.000  0.500  0.815  1.0
  F  F2  1  0.000  0.500  0.185  1.0
  F  F3  1  0.500  -0.000  0.815  1.0
  F  F4  1  0.500  1.000  0.185  1.0
  F  F5  1  0.500  0.500  0.500  1.0
  Y  Y6  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by BaYF5 crystallizes in the orthorhombic Pmma space group. Ba(1) is bonded to four equivalent F(1), four equivalent F(2), and four equivalent F(3) atoms to form a mixture of face and corner-sharing BaF12 cuboctahedra. Y(1) is bonded in a body-centered cubic geometry to four equivalent F(1) and four equivalent F(2) atoms. There are three inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing FBa2Y2 tetrahedra. In the second F site, F(2) is bonded to two equivalent Ba(1) and two equivalent Y(1) atoms to form a mixture of distorted corner and edge-sharing FBa2Y2 tetrahedra. In the third F site, F(3) is bonded in a rectangular see-saw-like geometry to four equivalent Ba(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaYF5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.915
_cell_length_b   3.916
_cell_length_c   6.758
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   103.616
_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  1.000  0.500  1.0
  F  F1  1  0.000  0.500  0.815  1.0
  F  F2  1  0.000  0.500  0.185  1.0
  F  F3  1  0.500  -0.000  0.815  1.0
  F  F4  1  0.500  1.000  0.185  1.0
  F  F5  1  0.500  0.500  0.500  1.0
  Y  Y6  1  0.500  0.500  0.000  1.0
[/CIF]
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