The crystal structure described by BaSrPd(OF)2 crystallizes in the tetragonal I4mm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. Sr(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 two equivalent Ba(1), two equivalent Sr(1), and two equivalent Pd(1) atoms to form distorted OBa2Sr2Pd2 octahedra that share corners with two equivalent O(1)Ba2Sr2Pd2 octahedra, corners with twelve equivalent F(1)Ba2Sr2 tetrahedra, edges with two equivalent O(1)Ba2Sr2Pd2 octahedra, edges with two equivalent F(1)Ba2Sr2 tetrahedra, and faces with four equivalent O(1)Ba2Sr2Pd2 octahedra. The corner-sharing octahedral tilt angles are 14°. F(1) is bonded to two equivalent Ba(1) and two equivalent Sr(1) atoms to form FBa2Sr2 tetrahedra that share corners with twelve equivalent O(1)Ba2Sr2Pd2 octahedra, corners with four equivalent F(1)Ba2Sr2 tetrahedra, edges with two equivalent O(1)Ba2Sr2Pd2 octahedra, and edges with four equivalent F(1)Ba2Sr2 tetrahedra. The corner-sharing octahedral tilt angles range from 4-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrPd(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.454
_cell_length_b   7.454
_cell_length_c   7.454
_cell_angle_alpha   147.713
_cell_angle_beta   147.713
_cell_angle_gamma   46.309
_symmetry_Int_Tables_number   1
_cell_volume   117.776
_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  0.637  0.637  0.000  1.0
  Sr  Sr1  1  0.364  0.364  0.000  1.0
  Pd  Pd2  1  0.006  0.006  0.000  1.0
  O  O3  1  0.987  0.487  0.500  1.0
  O  O4  1  0.487  0.987  0.500  1.0
  F  F5  1  0.759  0.259  0.500  1.0
  F  F6  1  0.259  0.759  0.500  1.0
[/CIF]
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The crystal structure described by BaSrPd(OF)2 crystallizes in the tetragonal I4mm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. Sr(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 two equivalent Ba(1), two equivalent Sr(1), and two equivalent Pd(1) atoms to form distorted OBa2Sr2Pd2 octahedra that share corners with two equivalent O(1)Ba2Sr2Pd2 octahedra, corners with twelve equivalent F(1)Ba2Sr2 tetrahedra, edges with two equivalent O(1)Ba2Sr2Pd2 octahedra, edges with two equivalent F(1)Ba2Sr2 tetrahedra, and faces with four equivalent O(1)Ba2Sr2Pd2 octahedra. The corner-sharing octahedral tilt angles are 14°. F(1) is bonded to two equivalent Ba(1) and two equivalent Sr(1) atoms to form FBa2Sr2 tetrahedra that share corners with twelve equivalent O(1)Ba2Sr2Pd2 octahedra, corners with four equivalent F(1)Ba2Sr2 tetrahedra, edges with two equivalent O(1)Ba2Sr2Pd2 octahedra, and edges with four equivalent F(1)Ba2Sr2 tetrahedra. The corner-sharing octahedral tilt angles range from 4-69°. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaSrPd(OF)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.454
_cell_length_b   7.454
_cell_length_c   7.454
_cell_angle_alpha   147.713
_cell_angle_beta   147.713
_cell_angle_gamma   46.309
_symmetry_Int_Tables_number   1
_cell_volume   117.776
_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  0.637  0.637  0.000  1.0
  Sr  Sr1  1  0.364  0.364  0.000  1.0
  Pd  Pd2  1  0.006  0.006  0.000  1.0
  O  O3  1  0.987  0.487  0.500  1.0
  O  O4  1  0.487  0.987  0.500  1.0
  F  F5  1  0.759  0.259  0.500  1.0
  F  F6  1  0.259  0.759  0.500  1.0
[/CIF]
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