The material described by Zn2Ti3O8 crystallizes in the hexagonal P6_3mc space group. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Zn site, Zn(2) is bonded to one O(4) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Zn(1) atom. In the second O site, O(2) is bonded to two equivalent Ti(1), one Zn(1), and one Zn(2) atom to form distorted OTi2Zn2 tetrahedra that share corners with two equivalent O(2)Ti2Zn2 tetrahedra,  a cornercorner with one O(4)Ti3Zn trigonal pyramid, edges with two equivalent O(2)Ti2Zn2 tetrahedra, and  an edgeedge with one O(4)Ti3Zn trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ti(1) and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OTi3Zn trigonal pyramids. is represented by the CIF card [CIF]
data_Ti3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.967
_cell_length_b   5.967
_cell_length_c   9.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   294.559
_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  0.675  0.837  0.243  1.0
  Ti  Ti1  1  0.837  0.163  0.743  1.0
  Ti  Ti2  1  0.163  0.325  0.243  1.0
  Ti  Ti3  1  0.837  0.675  0.743  1.0
  Ti  Ti4  1  0.325  0.163  0.743  1.0
  Ti  Ti5  1  0.163  0.837  0.243  1.0
  Zn  Zn6  1  0.667  0.333  0.029  1.0
  Zn  Zn7  1  0.333  0.667  0.529  1.0
  Zn  Zn8  1  0.667  0.333  0.418  1.0
  Zn  Zn9  1  0.333  0.667  0.918  1.0
  O  O10  1  0.837  0.163  0.146  1.0
  O  O11  1  0.674  0.837  0.646  1.0
  O  O12  1  0.163  0.326  0.646  1.0
  O  O13  1  0.837  0.674  0.146  1.0
  O  O14  1  0.326  0.163  0.146  1.0
  O  O15  1  0.163  0.837  0.646  1.0
  O  O16  1  0.518  0.482  0.866  1.0
  O  O17  1  0.036  0.518  0.366  1.0
  O  O18  1  0.482  0.964  0.366  1.0
  O  O19  1  0.518  0.036  0.866  1.0
  O  O20  1  0.000  0.000  0.350  1.0
  O  O21  1  0.000  0.000  0.850  1.0
  O  O22  1  0.333  0.667  0.133  1.0
  O  O23  1  0.964  0.482  0.866  1.0
  O  O24  1  0.482  0.518  0.366  1.0
  O  O25  1  0.667  0.333  0.633  1.0
[/CIF]
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The material described by Zn2Ti3O8 crystallizes in the hexagonal P6_3mc space group. Ti(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TiO6 octahedra that share corners with two equivalent Zn(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra,  an edgeedge with one Zn(1)O6 octahedra, and edges with four equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are two inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form ZnO6 octahedra that share corners with six equivalent Ti(1)O6 octahedra, corners with three equivalent Zn(2)O4 tetrahedra, and edges with three equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 51°. In the second Zn site, Zn(2) is bonded to one O(4) and three equivalent O(2) atoms to form ZnO4 tetrahedra that share corners with three equivalent Zn(1)O6 octahedra and corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 59-63°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Ti(1) and one Zn(1) atom. In the second O site, O(2) is bonded to two equivalent Ti(1), one Zn(1), and one Zn(2) atom to form distorted OTi2Zn2 tetrahedra that share corners with two equivalent O(2)Ti2Zn2 tetrahedra,  a cornercorner with one O(4)Ti3Zn trigonal pyramid, edges with two equivalent O(2)Ti2Zn2 tetrahedra, and  an edgeedge with one O(4)Ti3Zn trigonal pyramid. In the third O site, O(3) is bonded in a distorted T-shaped geometry to three equivalent Ti(1) atoms. In the fourth O site, O(4) is bonded to three equivalent Ti(1) and one Zn(2) atom to form a mixture of distorted corner and edge-sharing OTi3Zn trigonal pyramids. is represented by the CIF card [CIF]
data_Ti3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.967
_cell_length_b   5.967
_cell_length_c   9.553
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   294.559
_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  0.675  0.837  0.243  1.0
  Ti  Ti1  1  0.837  0.163  0.743  1.0
  Ti  Ti2  1  0.163  0.325  0.243  1.0
  Ti  Ti3  1  0.837  0.675  0.743  1.0
  Ti  Ti4  1  0.325  0.163  0.743  1.0
  Ti  Ti5  1  0.163  0.837  0.243  1.0
  Zn  Zn6  1  0.667  0.333  0.029  1.0
  Zn  Zn7  1  0.333  0.667  0.529  1.0
  Zn  Zn8  1  0.667  0.333  0.418  1.0
  Zn  Zn9  1  0.333  0.667  0.918  1.0
  O  O10  1  0.837  0.163  0.146  1.0
  O  O11  1  0.674  0.837  0.646  1.0
  O  O12  1  0.163  0.326  0.646  1.0
  O  O13  1  0.837  0.674  0.146  1.0
  O  O14  1  0.326  0.163  0.146  1.0
  O  O15  1  0.163  0.837  0.646  1.0
  O  O16  1  0.518  0.482  0.866  1.0
  O  O17  1  0.036  0.518  0.366  1.0
  O  O18  1  0.482  0.964  0.366  1.0
  O  O19  1  0.518  0.036  0.866  1.0
  O  O20  1  0.000  0.000  0.350  1.0
  O  O21  1  0.000  0.000  0.850  1.0
  O  O22  1  0.333  0.667  0.133  1.0
  O  O23  1  0.964  0.482  0.866  1.0
  O  O24  1  0.482  0.518  0.366  1.0
  O  O25  1  0.667  0.333  0.633  1.0
[/CIF]
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