The material structure described by BaSr3Pd2(OF)4 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent F(2) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent F(1) atoms. In the third Sr site, Sr(3) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(2) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Pd site, Pd(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sr(3), and two equivalent Pd(1) atoms to form distorted OBa2Sr2Pd2 octahedra that share corners with two equivalent O(1)Ba2Sr2Pd2 octahedra, corners with six equivalent F(1)Ba2Sr2 tetrahedra, corners with six equivalent F(2)Sr4 tetrahedra, edges with two equivalent O(1)Ba2Sr2Pd2 octahedra,  an edgeedge with one F(1)Ba2Sr2 tetrahedra,  an edgeedge with one F(2)Sr4 tetrahedra, and faces with four equivalent O(1)Ba2Sr2Pd2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Pd(2) atoms to form OSr4Pd2 octahedra that share corners with two equivalent O(2)Sr4Pd2 octahedra, corners with six equivalent F(1)Ba2Sr2 tetrahedra, corners with six equivalent F(2)Sr4 tetrahedra, edges with two equivalent O(2)Sr4Pd2 octahedra,  an edgeedge with one F(1)Ba2Sr2 tetrahedra,  an edgeedge with one F(2)Sr4 tetrahedra, and faces with four equivalent O(2)Sr4Pd2 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Sr(2) atoms to form FBa2Sr2 tetrahedra that share corners with six equivalent O(1)Ba2Sr2Pd2 octahedra, corners with six equivalent O(2)Sr4Pd2 octahedra, corners with four equivalent F(1)Ba2Sr2 tetrahedra,  an edgeedge with one O(1)Ba2Sr2Pd2 octahedra,  an edgeedge with one O(2)Sr4Pd2 octahedra, and edges with four equivalent F(1)Ba2Sr2 tetrahedra. The corner-sharing octahedral tilt angles range from 6-68°. In the second F site, F(2) is bonded to two equivalent Sr(1) and two equivalent Sr(3) atoms to form FSr4 tetrahedra that share corners with six equivalent O(1)Ba2Sr2Pd2 octahedra, corners with six equivalent O(2)Sr4Pd2 octahedra, corners with four equivalent F(2)Sr4 tetrahedra,  an edgeedge with one O(1)Ba2Sr2Pd2 octahedra,  an edgeedge with one O(2)Sr4Pd2 octahedra, and edges with four equivalent F(2)Sr4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-68°. is represented by the CIF file [CIF]
data_BaSr3Pd2(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.129
_cell_length_b   4.129
_cell_length_c   13.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.826
_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  0.500  0.500  0.136  1.0
  Sr  Sr1  1  0.000  0.000  0.638  1.0
  Sr  Sr2  1  0.000  0.000  0.371  1.0
  Sr  Sr3  1  0.500  0.500  0.858  1.0
  Pd  Pd4  1  0.000  0.000  0.004  1.0
  Pd  Pd5  1  0.500  0.500  0.501  1.0
  O  O6  1  0.500  0.000  0.983  1.0
  O  O7  1  0.000  0.500  0.505  1.0
  O  O8  1  0.000  0.500  0.983  1.0
  O  O9  1  0.500  0.000  0.505  1.0
  F  F10  1  0.000  0.500  0.262  1.0
  F  F11  1  0.500  0.000  0.746  1.0
  F  F12  1  0.500  0.000  0.262  1.0
  F  F13  1  0.000  0.500  0.746  1.0
[/CIF]
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The material structure described by BaSr3Pd2(OF)4 crystallizes in the tetragonal P4mm space group. Ba(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent F(1) atoms. There are three inequivalent Sr sites. In the first Sr site, Sr(1) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent F(2) atoms. In the second Sr site, Sr(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent F(1) atoms. In the third Sr site, Sr(3) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent F(2) atoms. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded in a square co-planar geometry to four equivalent O(1) atoms. In the second Pd site, Pd(2) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Ba(1), two equivalent Sr(3), and two equivalent Pd(1) atoms to form distorted OBa2Sr2Pd2 octahedra that share corners with two equivalent O(1)Ba2Sr2Pd2 octahedra, corners with six equivalent F(1)Ba2Sr2 tetrahedra, corners with six equivalent F(2)Sr4 tetrahedra, edges with two equivalent O(1)Ba2Sr2Pd2 octahedra,  an edgeedge with one F(1)Ba2Sr2 tetrahedra,  an edgeedge with one F(2)Sr4 tetrahedra, and faces with four equivalent O(1)Ba2Sr2Pd2 octahedra. The corner-sharing octahedral tilt angles are 15°. In the second O site, O(2) is bonded to two equivalent Sr(1), two equivalent Sr(2), and two equivalent Pd(2) atoms to form OSr4Pd2 octahedra that share corners with two equivalent O(2)Sr4Pd2 octahedra, corners with six equivalent F(1)Ba2Sr2 tetrahedra, corners with six equivalent F(2)Sr4 tetrahedra, edges with two equivalent O(2)Sr4Pd2 octahedra,  an edgeedge with one F(1)Ba2Sr2 tetrahedra,  an edgeedge with one F(2)Sr4 tetrahedra, and faces with four equivalent O(2)Sr4Pd2 octahedra. The corner-sharing octahedral tilt angles are 3°. There are two inequivalent F sites. In the first F site, F(1) is bonded to two equivalent Ba(1) and two equivalent Sr(2) atoms to form FBa2Sr2 tetrahedra that share corners with six equivalent O(1)Ba2Sr2Pd2 octahedra, corners with six equivalent O(2)Sr4Pd2 octahedra, corners with four equivalent F(1)Ba2Sr2 tetrahedra,  an edgeedge with one O(1)Ba2Sr2Pd2 octahedra,  an edgeedge with one O(2)Sr4Pd2 octahedra, and edges with four equivalent F(1)Ba2Sr2 tetrahedra. The corner-sharing octahedral tilt angles range from 6-68°. In the second F site, F(2) is bonded to two equivalent Sr(1) and two equivalent Sr(3) atoms to form FSr4 tetrahedra that share corners with six equivalent O(1)Ba2Sr2Pd2 octahedra, corners with six equivalent O(2)Sr4Pd2 octahedra, corners with four equivalent F(2)Sr4 tetrahedra,  an edgeedge with one O(1)Ba2Sr2Pd2 octahedra,  an edgeedge with one O(2)Sr4Pd2 octahedra, and edges with four equivalent F(2)Sr4 tetrahedra. The corner-sharing octahedral tilt angles range from 3-68°. is represented by the CIF file [CIF]
data_BaSr3Pd2(OF)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.129
_cell_length_b   4.129
_cell_length_c   13.305
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   226.826
_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  0.500  0.500  0.136  1.0
  Sr  Sr1  1  0.000  0.000  0.638  1.0
  Sr  Sr2  1  0.000  0.000  0.371  1.0
  Sr  Sr3  1  0.500  0.500  0.858  1.0
  Pd  Pd4  1  0.000  0.000  0.004  1.0
  Pd  Pd5  1  0.500  0.500  0.501  1.0
  O  O6  1  0.500  0.000  0.983  1.0
  O  O7  1  0.000  0.500  0.505  1.0
  O  O8  1  0.000  0.500  0.983  1.0
  O  O9  1  0.500  0.000  0.505  1.0
  F  F10  1  0.000  0.500  0.262  1.0
  F  F11  1  0.500  0.000  0.746  1.0
  F  F12  1  0.500  0.000  0.262  1.0
  F  F13  1  0.000  0.500  0.746  1.0
[/CIF]
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