The material described by Ba2PdO2F2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to four equivalent Ba(1) and two equivalent Pd(1) atoms to form OBa4Pd2 octahedra that share corners with two equivalent O(1)Ba4Pd2 octahedra, corners with twelve equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, edges with two equivalent F(1)Ba4 tetrahedra, and faces with four equivalent O(1)Ba4Pd2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with twelve equivalent O(1)Ba4Pd2 octahedra, corners with four equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, and edges with four equivalent F(1)Ba4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-66°. is represented by the CIF card [CIF]
data_Ba2Pd(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.709
_cell_length_b   7.709
_cell_length_c   7.709
_cell_angle_alpha   148.197
_cell_angle_beta   148.197
_cell_angle_gamma   45.595
_symmetry_Int_Tables_number   1
_cell_volume   126.801
_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  0.635  0.635  0.000  1.0
  Ba  Ba1  1  0.365  0.365  0.000  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  F  F5  1  0.250  0.750  0.500  1.0
  F  F6  1  0.750  0.250  0.500  1.0
[/CIF]
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The material described by Ba2PdO2F2 crystallizes in the tetragonal I4/mmm space group. Ba(1) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. O(1) is bonded to four equivalent Ba(1) and two equivalent Pd(1) atoms to form OBa4Pd2 octahedra that share corners with two equivalent O(1)Ba4Pd2 octahedra, corners with twelve equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, edges with two equivalent F(1)Ba4 tetrahedra, and faces with four equivalent O(1)Ba4Pd2 octahedra. The corner-sharing octahedra are not tilted. F(1) is bonded to four equivalent Ba(1) atoms to form FBa4 tetrahedra that share corners with twelve equivalent O(1)Ba4Pd2 octahedra, corners with four equivalent F(1)Ba4 tetrahedra, edges with two equivalent O(1)Ba4Pd2 octahedra, and edges with four equivalent F(1)Ba4 tetrahedra. The corner-sharing octahedral tilt angles range from 5-66°. is represented by the CIF card [CIF]
data_Ba2Pd(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.709
_cell_length_b   7.709
_cell_length_c   7.709
_cell_angle_alpha   148.197
_cell_angle_beta   148.197
_cell_angle_gamma   45.595
_symmetry_Int_Tables_number   1
_cell_volume   126.801
_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  0.635  0.635  0.000  1.0
  Ba  Ba1  1  0.365  0.365  0.000  1.0
  Pd  Pd2  1  0.000  0.000  0.000  1.0
  O  O3  1  0.000  0.500  0.500  1.0
  O  O4  1  0.500  0.000  0.500  1.0
  F  F5  1  0.250  0.750  0.500  1.0
  F  F6  1  0.750  0.250  0.500  1.0
[/CIF]
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