The material described by Ba2CoWO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent W(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ba(1), one W(1), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa4CoW octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Ba2CoWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.816
_cell_length_b   5.818
_cell_length_c   5.824
_cell_angle_alpha   119.863
_cell_angle_beta   90.133
_cell_angle_gamma   119.920
_symmetry_Int_Tables_number   1
_cell_volume   139.627
_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  0.250  0.501  0.751  1.0
  Ba  Ba1  1  0.750  0.499  0.249  1.0
  Co  Co2  1  1.000  1.000  0.000  1.0
  O  O3  1  0.261  1.000  0.261  1.0
  O  O4  1  0.738  0.476  0.738  1.0
  O  O5  1  0.738  1.000  0.262  1.0
  O  O6  1  0.262  0.000  0.738  1.0
  O  O7  1  0.262  0.524  0.262  1.0
  O  O8  1  0.739  0.000  0.739  1.0
  W  W9  1  0.500  0.000  0.500  1.0
[/CIF]
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The material described by Ba2CoWO6 is (Cubic) Perovskite-derived structured and crystallizes in the trigonal R-3m space group. Ba(1) is bonded to twelve equivalent O(1) atoms to form BaO12 cuboctahedra that share corners with twelve equivalent Ba(1)O12 cuboctahedra, faces with six equivalent Ba(1)O12 cuboctahedra, faces with four equivalent W(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. W(1) is bonded to six equivalent O(1) atoms to form WO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent W(1)O6 octahedra and faces with eight equivalent Ba(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent Ba(1), one W(1), and one Co(1) atom to form a mixture of distorted edge, face, and corner-sharing OBa4CoW octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_Ba2CoWO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.816
_cell_length_b   5.818
_cell_length_c   5.824
_cell_angle_alpha   119.863
_cell_angle_beta   90.133
_cell_angle_gamma   119.920
_symmetry_Int_Tables_number   1
_cell_volume   139.627
_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  0.250  0.501  0.751  1.0
  Ba  Ba1  1  0.750  0.499  0.249  1.0
  Co  Co2  1  1.000  1.000  0.000  1.0
  O  O3  1  0.261  1.000  0.261  1.0
  O  O4  1  0.738  0.476  0.738  1.0
  O  O5  1  0.738  1.000  0.262  1.0
  O  O6  1  0.262  0.000  0.738  1.0
  O  O7  1  0.262  0.524  0.262  1.0
  O  O8  1  0.739  0.000  0.739  1.0
  W  W9  1  0.500  0.000  0.500  1.0
[/CIF]
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