The material structure described by ZnTi2O4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with two equivalent Zn(1)O6 pentagonal pyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. There are three 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(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(2) atom. In the third O site, O(3) is bonded to one Ti(2), two equivalent Ti(1), one Zn(1), and one Zn(2) atom to form a mixture of edge and corner-sharing OTi3Zn2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ti2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.867
_cell_length_c   10.575
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.448
_cell_formula_units_Z   4
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  0.030  0.500  0.239  1.0
  Ti  Ti1  1  0.030  0.500  0.761  1.0
  Ti  Ti2  1  0.970  0.000  0.261  1.0
  Ti  Ti3  1  0.970  0.000  0.739  1.0
  Ti  Ti4  1  0.500  0.250  0.250  1.0
  Ti  Ti5  1  0.500  0.750  0.750  1.0
  Ti  Ti6  1  0.500  0.750  0.250  1.0
  Ti  Ti7  1  0.500  0.250  0.750  1.0
  Zn  Zn8  1  0.344  0.000  0.500  1.0
  Zn  Zn9  1  0.656  0.500  0.000  1.0
  Zn  Zn10  1  0.036  0.000  0.000  1.0
  Zn  Zn11  1  0.964  0.500  0.500  1.0
  O  O12  1  0.362  0.500  0.134  1.0
  O  O13  1  0.362  0.500  0.866  1.0
  O  O14  1  0.638  0.000  0.366  1.0
  O  O15  1  0.638  0.000  0.634  1.0
  O  O16  1  0.685  0.500  0.350  1.0
  O  O17  1  0.685  0.500  0.650  1.0
  O  O18  1  0.315  0.000  0.150  1.0
  O  O19  1  0.315  0.000  0.850  1.0
  O  O20  1  0.161  0.249  0.365  1.0
  O  O21  1  0.161  0.751  0.635  1.0
  O  O22  1  0.839  0.749  0.135  1.0
  O  O23  1  0.839  0.251  0.865  1.0
  O  O24  1  0.839  0.251  0.135  1.0
  O  O25  1  0.839  0.749  0.865  1.0
  O  O26  1  0.161  0.751  0.365  1.0
  O  O27  1  0.161  0.249  0.635  1.0
[/CIF]
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The material structure described by ZnTi2O4 crystallizes in the orthorhombic Pmmn space group. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form TiO6 octahedra that share corners with three equivalent Zn(1)O6 pentagonal pyramids, edges with two equivalent Ti(1)O6 octahedra, edges with four equivalent Ti(2)O6 octahedra, and  an edgeedge with one Zn(1)O6 pentagonal pyramid. In the second Ti site, Ti(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form TiO6 octahedra that share edges with two equivalent Ti(2)O6 octahedra, edges with four equivalent Ti(1)O6 octahedra, and edges with two equivalent Zn(1)O6 pentagonal pyramids. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form distorted ZnO6 pentagonal pyramids that share corners with six equivalent Ti(1)O6 octahedra, edges with two equivalent Ti(1)O6 octahedra, and edges with four equivalent Ti(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Zn site, Zn(2) is bonded in a 6-coordinate geometry to two equivalent O(2) and four equivalent O(3) atoms. There are three 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(1) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(2) atom. In the third O site, O(3) is bonded to one Ti(2), two equivalent Ti(1), one Zn(1), and one Zn(2) atom to form a mixture of edge and corner-sharing OTi3Zn2 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ti2ZnO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.036
_cell_length_b   5.867
_cell_length_c   10.575
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   312.448
_cell_formula_units_Z   4
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  0.030  0.500  0.239  1.0
  Ti  Ti1  1  0.030  0.500  0.761  1.0
  Ti  Ti2  1  0.970  0.000  0.261  1.0
  Ti  Ti3  1  0.970  0.000  0.739  1.0
  Ti  Ti4  1  0.500  0.250  0.250  1.0
  Ti  Ti5  1  0.500  0.750  0.750  1.0
  Ti  Ti6  1  0.500  0.750  0.250  1.0
  Ti  Ti7  1  0.500  0.250  0.750  1.0
  Zn  Zn8  1  0.344  0.000  0.500  1.0
  Zn  Zn9  1  0.656  0.500  0.000  1.0
  Zn  Zn10  1  0.036  0.000  0.000  1.0
  Zn  Zn11  1  0.964  0.500  0.500  1.0
  O  O12  1  0.362  0.500  0.134  1.0
  O  O13  1  0.362  0.500  0.866  1.0
  O  O14  1  0.638  0.000  0.366  1.0
  O  O15  1  0.638  0.000  0.634  1.0
  O  O16  1  0.685  0.500  0.350  1.0
  O  O17  1  0.685  0.500  0.650  1.0
  O  O18  1  0.315  0.000  0.150  1.0
  O  O19  1  0.315  0.000  0.850  1.0
  O  O20  1  0.161  0.249  0.365  1.0
  O  O21  1  0.161  0.751  0.635  1.0
  O  O22  1  0.839  0.749  0.135  1.0
  O  O23  1  0.839  0.251  0.865  1.0
  O  O24  1  0.839  0.251  0.135  1.0
  O  O25  1  0.839  0.749  0.865  1.0
  O  O26  1  0.161  0.751  0.365  1.0
  O  O27  1  0.161  0.249  0.635  1.0
[/CIF]
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