The material structure described by Ca2WPdO6 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Pd(2)O6 octahedra and corners with four equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second W site, W(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Pd(1)O6 octahedra and corners with four equivalent Pd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form PdO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Pd site, Pd(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form PdO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one W(1), and one Pd(1) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Ca(1), one W(1), and one Pd(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one W(2), and one Pd(2) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to two equivalent Ca(1), one W(2), and one Pd(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), two equivalent Ca(2), one W(1), and one Pd(2) atom to form distorted corner-sharing OCa3PdW trigonal bipyramids. In the sixth O site, O(6) is bonded to one Ca(2), two equivalent Ca(1), one W(2), and one Pd(1) atom to form distorted corner-sharing OCa3PdW trigonal bipyramids. is represented by the CIF card [CIF]
data_Ca2PdWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.603
_cell_length_b   5.814
_cell_length_c   5.814
_cell_angle_alpha   63.544
_cell_angle_beta   61.193
_cell_angle_gamma   61.193
_symmetry_Int_Tables_number   1
_cell_volume   139.691
_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
  Ca  Ca0  1  0.259  0.318  0.165  1.0
  Ca  Ca1  1  0.741  0.835  0.682  1.0
  O  O2  1  0.257  0.179  0.821  1.0
  O  O3  1  0.743  0.179  0.821  1.0
  O  O4  1  0.773  0.726  0.274  1.0
  O  O5  1  0.227  0.726  0.274  1.0
  O  O6  1  0.237  0.720  0.806  1.0
  O  O7  1  0.763  0.194  0.280  1.0
  Pd  Pd8  1  0.500  0.483  0.517  1.0
  W  W9  1  1.000  0.971  0.029  1.0
[/CIF]
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The material structure described by Ca2WPdO6 crystallizes in the orthorhombic Pmm2 space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 7-coordinate geometry to one O(5), two equivalent O(2), two equivalent O(4), and two equivalent O(6) atoms. In the second Ca site, Ca(2) is bonded in a 7-coordinate geometry to one O(6), two equivalent O(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent W sites. In the first W site, W(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms to form WO6 octahedra that share corners with two equivalent Pd(2)O6 octahedra and corners with four equivalent Pd(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second W site, W(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form WO6 octahedra that share corners with two equivalent Pd(1)O6 octahedra and corners with four equivalent Pd(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are two inequivalent Pd sites. In the first Pd site, Pd(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(6) atoms to form PdO6 octahedra that share corners with two equivalent W(2)O6 octahedra and corners with four equivalent W(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Pd site, Pd(2) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form PdO6 octahedra that share corners with two equivalent W(1)O6 octahedra and corners with four equivalent W(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-11°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one W(1), and one Pd(1) atom. In the second O site, O(2) is bonded in a see-saw-like geometry to two equivalent Ca(1), one W(1), and one Pd(1) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(2), one W(2), and one Pd(2) atom. In the fourth O site, O(4) is bonded in a see-saw-like geometry to two equivalent Ca(1), one W(2), and one Pd(2) atom. In the fifth O site, O(5) is bonded to one Ca(1), two equivalent Ca(2), one W(1), and one Pd(2) atom to form distorted corner-sharing OCa3PdW trigonal bipyramids. In the sixth O site, O(6) is bonded to one Ca(2), two equivalent Ca(1), one W(2), and one Pd(1) atom to form distorted corner-sharing OCa3PdW trigonal bipyramids. is represented by the CIF card [CIF]
data_Ca2PdWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.603
_cell_length_b   5.814
_cell_length_c   5.814
_cell_angle_alpha   63.544
_cell_angle_beta   61.193
_cell_angle_gamma   61.193
_symmetry_Int_Tables_number   1
_cell_volume   139.691
_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
  Ca  Ca0  1  0.259  0.318  0.165  1.0
  Ca  Ca1  1  0.741  0.835  0.682  1.0
  O  O2  1  0.257  0.179  0.821  1.0
  O  O3  1  0.743  0.179  0.821  1.0
  O  O4  1  0.773  0.726  0.274  1.0
  O  O5  1  0.227  0.726  0.274  1.0
  O  O6  1  0.237  0.720  0.806  1.0
  O  O7  1  0.763  0.194  0.280  1.0
  Pd  Pd8  1  0.500  0.483  0.517  1.0
  W  W9  1  1.000  0.971  0.029  1.0
[/CIF]
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