The crystal structure described by TaNiZn2O6 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded in a 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 distorted trigonal planar geometry to one Ta(1), one Ni(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 Ni(1), one Zn(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)Zn2Ni2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ni(1), one Zn(1), and one Zn(2) atom to form OZn2Ni2 tetrahedra that share corners with two equivalent O(4)Zn2Ni2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaZn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.576
_cell_length_b   5.199
_cell_length_c   5.383
_cell_angle_alpha   86.264
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.569
_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  0.988  0.031  1.0
  Zn  Zn3  1  0.750  0.505  0.553  1.0
  Zn  Zn4  1  0.250  0.495  0.447  1.0
  Zn  Zn5  1  0.250  0.012  0.969  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.437  0.180  0.177  1.0
  O  O9  1  0.569  0.692  0.324  1.0
  O  O10  1  0.563  0.820  0.823  1.0
  O  O11  1  0.069  0.308  0.676  1.0
  O  O12  1  0.250  0.871  0.549  1.0
  O  O13  1  0.431  0.308  0.676  1.0
  O  O14  1  0.931  0.692  0.324  1.0
  O  O15  1  0.063  0.180  0.177  1.0
  O  O16  1  0.750  0.373  0.926  1.0
  O  O17  1  0.937  0.820  0.823  1.0
  O  O18  1  0.250  0.627  0.074  1.0
  O  O19  1  0.750  0.129  0.451  1.0
[/CIF]
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The crystal structure described by TaNiZn2O6 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 Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-44°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 40-45°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. In the second Zn site, Zn(2) is bonded in a 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 distorted trigonal planar geometry to one Ta(1), one Ni(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 Ni(1), one Zn(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)Zn2Ni2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ni(1), one Zn(1), and one Zn(2) atom to form OZn2Ni2 tetrahedra that share corners with two equivalent O(4)Zn2Ni2 tetrahedra and corners with two equivalent O(3)Ta2Zn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_TaZn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.576
_cell_length_b   5.199
_cell_length_c   5.383
_cell_angle_alpha   86.264
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   211.569
_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  0.988  0.031  1.0
  Zn  Zn3  1  0.750  0.505  0.553  1.0
  Zn  Zn4  1  0.250  0.495  0.447  1.0
  Zn  Zn5  1  0.250  0.012  0.969  1.0
  Ni  Ni6  1  0.000  0.500  0.000  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.437  0.180  0.177  1.0
  O  O9  1  0.569  0.692  0.324  1.0
  O  O10  1  0.563  0.820  0.823  1.0
  O  O11  1  0.069  0.308  0.676  1.0
  O  O12  1  0.250  0.871  0.549  1.0
  O  O13  1  0.431  0.308  0.676  1.0
  O  O14  1  0.931  0.692  0.324  1.0
  O  O15  1  0.063  0.180  0.177  1.0
  O  O16  1  0.750  0.373  0.926  1.0
  O  O17  1  0.937  0.820  0.823  1.0
  O  O18  1  0.250  0.627  0.074  1.0
  O  O19  1  0.750  0.129  0.451  1.0
[/CIF]
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