The crystal structure described by Sr2TaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4_1cd space group. Sr(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one Co(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1), one Ta(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaCo octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Ta(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaCo octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Sr2TaCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.625
_cell_length_b   5.629
_cell_length_c   5.665
_cell_angle_alpha   119.787
_cell_angle_beta   119.765
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   127.680
_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
  Co  Co0  1  1.000  1.000  1.000  1.0
  O  O1  1  0.249  0.249  0.000  1.0
  O  O2  1  0.751  0.751  1.000  1.0
  O  O3  1  0.746  0.746  0.493  1.0
  O  O4  1  0.254  0.254  0.508  1.0
  O  O5  1  0.751  0.249  1.000  1.0
  O  O6  1  0.249  0.751  0.000  1.0
  Sr  Sr7  1  0.750  0.250  0.500  1.0
  Sr  Sr8  1  0.250  0.750  0.500  1.0
  Ta  Ta9  1  0.500  0.500  1.000  1.0
[/CIF]
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The crystal structure described by Sr2TaCoO6 is (Cubic) Perovskite-derived structured and crystallizes in the tetragonal I4_1cd space group. Sr(1) is bonded to two equivalent O(3), two equivalent O(4), four equivalent O(1), and four equivalent O(2) atoms to form SrO12 cuboctahedra that share corners with twelve equivalent Sr(1)O12 cuboctahedra, faces with six equivalent Sr(1)O12 cuboctahedra, faces with four equivalent Ta(1)O6 octahedra, and faces with four equivalent Co(1)O6 octahedra. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent Co(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Co(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form CoO6 octahedra that share corners with six equivalent Ta(1)O6 octahedra and faces with eight equivalent Sr(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one Co(1) atom. In the second O site, O(2) is bonded in a distorted linear geometry to four equivalent Sr(1), one Ta(1), and one Co(1) atom. In the third O site, O(3) is bonded to four equivalent Sr(1), one Ta(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaCo octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to four equivalent Sr(1), one Ta(1), and one Co(1) atom to form a mixture of distorted corner and edge-sharing OSr4TaCo octahedra. The corner-sharing octahedral tilt angles range from 0-1°. is represented by the CIF card [CIF]
data_Sr2TaCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.625
_cell_length_b   5.629
_cell_length_c   5.665
_cell_angle_alpha   119.787
_cell_angle_beta   119.765
_cell_angle_gamma   90.010
_symmetry_Int_Tables_number   1
_cell_volume   127.680
_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
  Co  Co0  1  1.000  1.000  1.000  1.0
  O  O1  1  0.249  0.249  0.000  1.0
  O  O2  1  0.751  0.751  1.000  1.0
  O  O3  1  0.746  0.746  0.493  1.0
  O  O4  1  0.254  0.254  0.508  1.0
  O  O5  1  0.751  0.249  1.000  1.0
  O  O6  1  0.249  0.751  0.000  1.0
  Sr  Sr7  1  0.750  0.250  0.500  1.0
  Sr  Sr8  1  0.250  0.750  0.500  1.0
  Ta  Ta9  1  0.500  0.500  1.000  1.0
[/CIF]
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