The material structure described by TaCoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. 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 40-41°. 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 40-42°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the second Zn site, Zn(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ta(1), one Co(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ta(1), one Co(1), and one Zn(2) atom. In the third O site, O(3) is bonded to two equivalent Ta(1), one Zn(1), and one Zn(2) atom to form distorted OTa2Zn2 trigonal pyramids that share corners with two equivalent O(4)Zn2Co2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Co(1), one Zn(1), and one Zn(2) atom to form OZn2Co2 tetrahedra that share corners with two equivalent O(4)Zn2Co2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaZn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.590
_cell_length_b   5.141
_cell_length_c   5.269
_cell_angle_alpha   88.801
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.543
_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
  Ta  Ta0  1  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Zn  Zn2  1  0.750  0.997  0.027  1.0
  Zn  Zn3  1  0.750  0.512  0.558  1.0
  Zn  Zn4  1  0.250  0.488  0.442  1.0
  Zn  Zn5  1  0.250  0.003  0.973  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  0.437  0.189  0.182  1.0
  O  O9  1  0.565  0.681  0.308  1.0
  O  O10  1  0.563  0.811  0.818  1.0
  O  O11  1  0.065  0.319  0.692  1.0
  O  O12  1  0.250  0.875  0.552  1.0
  O  O13  1  0.435  0.319  0.692  1.0
  O  O14  1  0.935  0.681  0.308  1.0
  O  O15  1  0.063  0.189  0.182  1.0
  O  O16  1  0.750  0.377  0.931  1.0
  O  O17  1  0.937  0.811  0.818  1.0
  O  O18  1  0.250  0.623  0.069  1.0
  O  O19  1  0.750  0.125  0.448  1.0
[/CIF]
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The material structure described by TaCoZn2O6 is pyrite-derived structured and crystallizes in the monoclinic P2_1/m space group. 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 40-41°. 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 40-42°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(1) atoms. In the second Zn site, Zn(2) is bonded in a distorted rectangular see-saw-like geometry to one O(3), one O(4), and two equivalent O(2) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Ta(1), one Co(1), and one Zn(1) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Ta(1), one Co(1), and one Zn(2) atom. In the third O site, O(3) is bonded to two equivalent Ta(1), one Zn(1), and one Zn(2) atom to form distorted OTa2Zn2 trigonal pyramids that share corners with two equivalent O(4)Zn2Co2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Co(1), one Zn(1), and one Zn(2) atom to form OZn2Co2 tetrahedra that share corners with two equivalent O(4)Zn2Co2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaZn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.590
_cell_length_b   5.141
_cell_length_c   5.269
_cell_angle_alpha   88.801
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.543
_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
  Ta  Ta0  1  0.000  0.000  0.500  1.0
  Ta  Ta1  1  0.500  0.000  0.500  1.0
  Zn  Zn2  1  0.750  0.997  0.027  1.0
  Zn  Zn3  1  0.750  0.512  0.558  1.0
  Zn  Zn4  1  0.250  0.488  0.442  1.0
  Zn  Zn5  1  0.250  0.003  0.973  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  0.437  0.189  0.182  1.0
  O  O9  1  0.565  0.681  0.308  1.0
  O  O10  1  0.563  0.811  0.818  1.0
  O  O11  1  0.065  0.319  0.692  1.0
  O  O12  1  0.250  0.875  0.552  1.0
  O  O13  1  0.435  0.319  0.692  1.0
  O  O14  1  0.935  0.681  0.308  1.0
  O  O15  1  0.063  0.189  0.182  1.0
  O  O16  1  0.750  0.377  0.931  1.0
  O  O17  1  0.937  0.811  0.818  1.0
  O  O18  1  0.250  0.623  0.069  1.0
  O  O19  1  0.750  0.125  0.448  1.0
[/CIF]
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