The crystal structure described by TiTa2Zn2O8 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Ta(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Zn(1) is bonded in a distorted see-saw-like geometry to one O(3) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Ta(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Zn(1) atom. In the fourth O site, O(4) is bonded to one Ta(1) and three equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2TiZn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.148
_cell_length_b   10.148
_cell_length_c   5.305
_cell_angle_alpha   89.839
_cell_angle_beta   89.839
_cell_angle_gamma   33.972
_symmetry_Int_Tables_number   1
_cell_volume   305.250
_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  0.736  0.035  0.267  1.0
  Ta  Ta1  1  0.965  0.264  0.233  1.0
  Ta  Ta2  1  0.264  0.965  0.733  1.0
  Ta  Ta3  1  0.035  0.736  0.767  1.0
  Ti  Ti4  1  0.370  0.630  0.250  1.0
  Ti  Ti5  1  0.630  0.370  0.750  1.0
  Zn  Zn6  1  0.565  0.870  0.226  1.0
  Zn  Zn7  1  0.130  0.435  0.274  1.0
  Zn  Zn8  1  0.435  0.130  0.774  1.0
  Zn  Zn9  1  0.870  0.565  0.726  1.0
  O  O10  1  0.804  0.059  0.925  1.0
  O  O11  1  0.941  0.196  0.575  1.0
  O  O12  1  0.196  0.941  0.075  1.0
  O  O13  1  0.059  0.804  0.425  1.0
  O  O14  1  0.566  0.318  0.408  1.0
  O  O15  1  0.682  0.434  0.092  1.0
  O  O16  1  0.434  0.682  0.592  1.0
  O  O17  1  0.318  0.566  0.908  1.0
  O  O18  1  0.720  0.929  0.574  1.0
  O  O19  1  0.071  0.280  0.926  1.0
  O  O20  1  0.153  0.460  0.645  1.0
  O  O21  1  0.540  0.847  0.855  1.0
  O  O22  1  0.847  0.540  0.355  1.0
  O  O23  1  0.460  0.153  0.145  1.0
  O  O24  1  0.929  0.720  0.074  1.0
  O  O25  1  0.280  0.071  0.426  1.0
[/CIF]
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The crystal structure described by TiTa2Zn2O8 crystallizes in the monoclinic C2/c space group. Ti(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with eight equivalent Ta(1)O6 octahedra and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Ta(1) is bonded to one O(2), one O(4), two equivalent O(1), and two equivalent O(3) atoms to form distorted TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 48-52°. Zn(1) is bonded in a distorted see-saw-like geometry to one O(3) and three equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Ta(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to two equivalent Ta(1) and one Zn(1) atom. In the fourth O site, O(4) is bonded to one Ta(1) and three equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OTaZn3 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2TiZn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.148
_cell_length_b   10.148
_cell_length_c   5.305
_cell_angle_alpha   89.839
_cell_angle_beta   89.839
_cell_angle_gamma   33.972
_symmetry_Int_Tables_number   1
_cell_volume   305.250
_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  0.736  0.035  0.267  1.0
  Ta  Ta1  1  0.965  0.264  0.233  1.0
  Ta  Ta2  1  0.264  0.965  0.733  1.0
  Ta  Ta3  1  0.035  0.736  0.767  1.0
  Ti  Ti4  1  0.370  0.630  0.250  1.0
  Ti  Ti5  1  0.630  0.370  0.750  1.0
  Zn  Zn6  1  0.565  0.870  0.226  1.0
  Zn  Zn7  1  0.130  0.435  0.274  1.0
  Zn  Zn8  1  0.435  0.130  0.774  1.0
  Zn  Zn9  1  0.870  0.565  0.726  1.0
  O  O10  1  0.804  0.059  0.925  1.0
  O  O11  1  0.941  0.196  0.575  1.0
  O  O12  1  0.196  0.941  0.075  1.0
  O  O13  1  0.059  0.804  0.425  1.0
  O  O14  1  0.566  0.318  0.408  1.0
  O  O15  1  0.682  0.434  0.092  1.0
  O  O16  1  0.434  0.682  0.592  1.0
  O  O17  1  0.318  0.566  0.908  1.0
  O  O18  1  0.720  0.929  0.574  1.0
  O  O19  1  0.071  0.280  0.926  1.0
  O  O20  1  0.153  0.460  0.645  1.0
  O  O21  1  0.540  0.847  0.855  1.0
  O  O22  1  0.847  0.540  0.355  1.0
  O  O23  1  0.460  0.153  0.145  1.0
  O  O24  1  0.929  0.720  0.074  1.0
  O  O25  1  0.280  0.071  0.426  1.0
[/CIF]
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