The material described by ZnTi2O4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Zn(1) atom. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OTi3Zn2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.996
_cell_length_b   5.996
_cell_length_c   5.996
_cell_angle_alpha   120.259
_cell_angle_beta   118.312
_cell_angle_gamma   91.251
_symmetry_Int_Tables_number   1
_cell_volume   154.011
_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  0.000  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Zn  Zn4  1  0.500  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.754  0.283  0.029  1.0
  O  O7  1  0.239  0.743  0.496  1.0
  O  O8  1  0.754  0.725  0.471  1.0
  O  O9  1  0.253  0.257  0.996  1.0
  O  O10  1  0.246  0.275  0.529  1.0
  O  O11  1  0.761  0.257  0.504  1.0
  O  O12  1  0.747  0.743  0.004  1.0
  O  O13  1  0.246  0.717  0.971  1.0
[/CIF]
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The material described by ZnTi2O4 crystallizes in the orthorhombic Imma space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and edges with four equivalent Zn(1)O6 octahedra. In the second Ti site, Ti(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TiO6 octahedra that share corners with six equivalent Zn(1)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. Zn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ti(2)O6 octahedra, edges with two equivalent Ti(2)O6 octahedra, edges with two equivalent Zn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-9°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(2), two equivalent Ti(1), and one Zn(1) atom. In the second O site, O(2) is bonded to one Ti(1), two equivalent Ti(2), and two equivalent Zn(1) atoms to form a mixture of edge and corner-sharing OTi3Zn2 square pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.996
_cell_length_b   5.996
_cell_length_c   5.996
_cell_angle_alpha   120.259
_cell_angle_beta   118.312
_cell_angle_gamma   91.251
_symmetry_Int_Tables_number   1
_cell_volume   154.011
_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  0.000  0.500  0.500  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.500  0.000  1.0
  Zn  Zn4  1  0.500  0.000  0.000  1.0
  Zn  Zn5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.754  0.283  0.029  1.0
  O  O7  1  0.239  0.743  0.496  1.0
  O  O8  1  0.754  0.725  0.471  1.0
  O  O9  1  0.253  0.257  0.996  1.0
  O  O10  1  0.246  0.275  0.529  1.0
  O  O11  1  0.761  0.257  0.504  1.0
  O  O12  1  0.747  0.743  0.004  1.0
  O  O13  1  0.246  0.717  0.971  1.0
[/CIF]
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