The material structure described by ZnTi2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form TiO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded to three equivalent Ti(2) and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OTi3Zn trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ti(2), one Zn(1), and one Zn(2) atom to form distorted OTi2Zn2 trigonal pyramids that share  a cornercorner with one O(3)Ti3Zn trigonal pyramid, corners with two equivalent O(4)Ti2Zn2 trigonal pyramids,  an edgeedge with one O(3)Ti3Zn trigonal pyramid, and edges with two equivalent O(4)Ti2Zn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.151
_cell_length_b   6.151
_cell_length_c   6.151
_cell_angle_alpha   57.920
_cell_angle_beta   57.920
_cell_angle_gamma   57.920
_symmetry_Int_Tables_number   1
_cell_volume   156.688
_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  0.246  0.246  0.246  1.0
  Ti  Ti1  1  0.616  0.139  0.616  1.0
  Ti  Ti2  1  0.616  0.616  0.139  1.0
  Ti  Ti3  1  0.139  0.616  0.616  1.0
  Zn  Zn4  1  0.995  0.995  0.995  1.0
  Zn  Zn5  1  0.631  0.631  0.631  1.0
  O  O6  1  0.862  0.379  0.379  1.0
  O  O7  1  0.379  0.379  0.862  1.0
  O  O8  1  0.379  0.862  0.379  1.0
  O  O9  1  0.368  0.368  0.368  1.0
  O  O10  1  0.864  0.864  0.864  1.0
  O  O11  1  0.876  0.401  0.876  1.0
  O  O12  1  0.876  0.876  0.401  1.0
  O  O13  1  0.401  0.876  0.876  1.0
[/CIF]
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The material structure described by ZnTi2O4 is Spinel-like structured and crystallizes in the trigonal R3m space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(2) and three equivalent O(1) atoms to form TiO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-59°. In the second Ti site, Ti(2) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, edges with two equivalent Zn(2)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one O(3) and three equivalent O(4) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(2)O6 octahedra and corners with nine equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-64°. In the second Zn site, Zn(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form ZnO6 octahedra that share corners with three equivalent Ti(1)O4 tetrahedra, corners with three equivalent Zn(1)O4 tetrahedra, and edges with six equivalent Ti(2)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Ti(1) and three equivalent Ti(2) atoms. In the third O site, O(3) is bonded to three equivalent Ti(2) and one Zn(1) atom to form a mixture of distorted corner and edge-sharing OTi3Zn trigonal pyramids. In the fourth O site, O(4) is bonded to two equivalent Ti(2), one Zn(1), and one Zn(2) atom to form distorted OTi2Zn2 trigonal pyramids that share  a cornercorner with one O(3)Ti3Zn trigonal pyramid, corners with two equivalent O(4)Ti2Zn2 trigonal pyramids,  an edgeedge with one O(3)Ti3Zn trigonal pyramid, and edges with two equivalent O(4)Ti2Zn2 trigonal pyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.151
_cell_length_b   6.151
_cell_length_c   6.151
_cell_angle_alpha   57.920
_cell_angle_beta   57.920
_cell_angle_gamma   57.920
_symmetry_Int_Tables_number   1
_cell_volume   156.688
_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  0.246  0.246  0.246  1.0
  Ti  Ti1  1  0.616  0.139  0.616  1.0
  Ti  Ti2  1  0.616  0.616  0.139  1.0
  Ti  Ti3  1  0.139  0.616  0.616  1.0
  Zn  Zn4  1  0.995  0.995  0.995  1.0
  Zn  Zn5  1  0.631  0.631  0.631  1.0
  O  O6  1  0.862  0.379  0.379  1.0
  O  O7  1  0.379  0.379  0.862  1.0
  O  O8  1  0.379  0.862  0.379  1.0
  O  O9  1  0.368  0.368  0.368  1.0
  O  O10  1  0.864  0.864  0.864  1.0
  O  O11  1  0.876  0.401  0.876  1.0
  O  O12  1  0.876  0.876  0.401  1.0
  O  O13  1  0.401  0.876  0.876  1.0
[/CIF]
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