The crystal structure described by ZnTi2O4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to three equivalent Ti(1) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OTi3Zn2 trigonal bipyramids. In the fourth O site, O(4) is bonded to three equivalent Ti(2) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OTi3Zn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.392
_cell_length_b   7.392
_cell_length_c   9.787
_cell_angle_alpha   50.185
_cell_angle_beta   50.185
_cell_angle_gamma   23.030
_symmetry_Int_Tables_number   1
_cell_volume   158.354
_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
  Ti  Ti0  1  0.359  0.359  0.967  1.0
  Ti  Ti1  1  0.844  0.844  0.317  1.0
  Ti  Ti2  1  0.156  0.156  0.683  1.0
  Ti  Ti3  1  0.641  0.641  0.033  1.0
  Zn  Zn4  1  0.607  0.607  0.386  1.0
  Zn  Zn5  1  0.393  0.393  0.614  1.0
  O  O6  1  0.148  0.148  0.894  1.0
  O  O7  1  0.536  0.536  0.779  1.0
  O  O8  1  0.464  0.464  0.221  1.0
  O  O9  1  0.852  0.852  0.106  1.0
  O  O10  1  0.830  0.830  0.856  1.0
  O  O11  1  0.210  0.210  0.435  1.0
  O  O12  1  0.170  0.170  0.144  1.0
  O  O13  1  0.790  0.790  0.565  1.0
[/CIF]
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The crystal structure described by ZnTi2O4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2), two equivalent O(1), and three equivalent O(3) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. In the second Ti site, Ti(2) is bonded to one O(1), two equivalent O(2), and three equivalent O(4) atoms to form a mixture of corner and edge-sharing TiO6 octahedra. The corner-sharing octahedral tilt angles are 49°. Zn(1) is bonded in a 4-coordinate geometry to two equivalent O(3) and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Ti(2) and two equivalent Ti(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ti(2) atoms. In the third O site, O(3) is bonded to three equivalent Ti(1) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OTi3Zn2 trigonal bipyramids. In the fourth O site, O(4) is bonded to three equivalent Ti(2) and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OTi3Zn2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.392
_cell_length_b   7.392
_cell_length_c   9.787
_cell_angle_alpha   50.185
_cell_angle_beta   50.185
_cell_angle_gamma   23.030
_symmetry_Int_Tables_number   1
_cell_volume   158.354
_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
  Ti  Ti0  1  0.359  0.359  0.967  1.0
  Ti  Ti1  1  0.844  0.844  0.317  1.0
  Ti  Ti2  1  0.156  0.156  0.683  1.0
  Ti  Ti3  1  0.641  0.641  0.033  1.0
  Zn  Zn4  1  0.607  0.607  0.386  1.0
  Zn  Zn5  1  0.393  0.393  0.614  1.0
  O  O6  1  0.148  0.148  0.894  1.0
  O  O7  1  0.536  0.536  0.779  1.0
  O  O8  1  0.464  0.464  0.221  1.0
  O  O9  1  0.852  0.852  0.106  1.0
  O  O10  1  0.830  0.830  0.856  1.0
  O  O11  1  0.210  0.210  0.435  1.0
  O  O12  1  0.170  0.170  0.144  1.0
  O  O13  1  0.790  0.790  0.565  1.0
[/CIF]
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