The compound described by Ca2TaCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent O(4)Ca2Co2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Co(1) atoms to form distorted OCa2Co2 tetrahedra that share corners with two equivalent O(4)Ca2Co2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. is represented by the CIF file [CIF]
data_Ca2TaCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.722
_cell_length_b   5.478
_cell_length_c   5.658
_cell_angle_alpha   89.411
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.355
_cell_formula_units_Z   2
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  0.750  0.982  0.045  1.0
  Ca  Ca1  1  0.750  0.512  0.569  1.0
  Ca  Ca2  1  0.250  0.488  0.431  1.0
  Ca  Ca3  1  0.250  0.018  0.955  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.451  0.197  0.211  1.0
  O  O9  1  0.544  0.710  0.302  1.0
  O  O10  1  0.549  0.803  0.789  1.0
  O  O11  1  0.044  0.290  0.698  1.0
  O  O12  1  0.250  0.905  0.530  1.0
  O  O13  1  0.456  0.290  0.698  1.0
  O  O14  1  0.956  0.710  0.302  1.0
  O  O15  1  0.049  0.197  0.211  1.0
  O  O16  1  0.750  0.422  0.985  1.0
  O  O17  1  0.951  0.803  0.789  1.0
  O  O18  1  0.250  0.578  0.015  1.0
  O  O19  1  0.750  0.095  0.470  1.0
[/CIF]
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The compound described by Ca2TaCoO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Ca sites. In the first Ca site, Ca(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(2), and four equivalent O(1) atoms. In the second Ca site, Ca(2) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), and four equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TaO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra and corners with four equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-32°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form CoO6 octahedra that share corners with two equivalent Co(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-30°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Ca(2), two equivalent Ca(1), one Ta(1), and one Co(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Ca(1), two equivalent Ca(2), one Ta(1), and one Co(1) atom. In the third O site, O(3) is bonded to one Ca(1), one Ca(2), and two equivalent Ta(1) atoms to form distorted OCa2Ta2 tetrahedra that share corners with two equivalent O(4)Ca2Co2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. In the fourth O site, O(4) is bonded to one Ca(1), one Ca(2), and two equivalent Co(1) atoms to form distorted OCa2Co2 tetrahedra that share corners with two equivalent O(4)Ca2Co2 tetrahedra and corners with two equivalent O(3)Ca2Ta2 tetrahedra. is represented by the CIF file [CIF]
data_Ca2TaCoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.722
_cell_length_b   5.478
_cell_length_c   5.658
_cell_angle_alpha   89.411
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   239.355
_cell_formula_units_Z   2
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  0.750  0.982  0.045  1.0
  Ca  Ca1  1  0.750  0.512  0.569  1.0
  Ca  Ca2  1  0.250  0.488  0.431  1.0
  Ca  Ca3  1  0.250  0.018  0.955  1.0
  Ta  Ta4  1  0.000  0.000  0.500  1.0
  Ta  Ta5  1  0.500  0.000  0.500  1.0
  Co  Co6  1  0.000  0.500  0.000  1.0
  Co  Co7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.451  0.197  0.211  1.0
  O  O9  1  0.544  0.710  0.302  1.0
  O  O10  1  0.549  0.803  0.789  1.0
  O  O11  1  0.044  0.290  0.698  1.0
  O  O12  1  0.250  0.905  0.530  1.0
  O  O13  1  0.456  0.290  0.698  1.0
  O  O14  1  0.956  0.710  0.302  1.0
  O  O15  1  0.049  0.197  0.211  1.0
  O  O16  1  0.750  0.422  0.985  1.0
  O  O17  1  0.951  0.803  0.789  1.0
  O  O18  1  0.250  0.578  0.015  1.0
  O  O19  1  0.750  0.095  0.470  1.0
[/CIF]
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