The compound described by Zn2Ti3O8 crystallizes in the trigonal R-3m space group. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with four equivalent Ti(1)O6 octahedra. Zn(1) is bonded to one O(2) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Ti(1) and one Zn(1) atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.920
_cell_length_b   5.920
_cell_length_c   5.920
_cell_angle_alpha   61.046
_cell_angle_beta   61.046
_cell_angle_gamma   61.046
_symmetry_Int_Tables_number   1
_cell_volume   150.162
_cell_formula_units_Z   1
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  0.500  0.000  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Zn  Zn3  1  0.616  0.616  0.616  1.0
  Zn  Zn4  1  0.384  0.384  0.384  1.0
  O  O5  1  0.252  0.787  0.252  1.0
  O  O6  1  0.252  0.252  0.787  1.0
  O  O7  1  0.787  0.252  0.252  1.0
  O  O8  1  0.243  0.243  0.243  1.0
  O  O9  1  0.757  0.757  0.757  1.0
  O  O10  1  0.748  0.748  0.213  1.0
  O  O11  1  0.213  0.748  0.748  1.0
  O  O12  1  0.748  0.213  0.748  1.0
[/CIF]
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The compound described by Zn2Ti3O8 crystallizes in the trigonal R-3m space group. Ti(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with six equivalent Zn(1)O4 tetrahedra and edges with four equivalent Ti(1)O6 octahedra. Zn(1) is bonded to one O(2) and three equivalent O(1) atoms to form ZnO4 tetrahedra that share corners with nine equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are two inequivalent O sites. In the first O site, O(2) is bonded to three equivalent Ti(1) and one Zn(1) atom to form distorted corner-sharing OTi3Zn trigonal pyramids. In the second O site, O(1) is bonded in a trigonal planar geometry to two equivalent Ti(1) and one Zn(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ti3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.920
_cell_length_b   5.920
_cell_length_c   5.920
_cell_angle_alpha   61.046
_cell_angle_beta   61.046
_cell_angle_gamma   61.046
_symmetry_Int_Tables_number   1
_cell_volume   150.162
_cell_formula_units_Z   1
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  0.500  0.000  0.000  1.0
  Ti  Ti1  1  0.000  0.000  0.500  1.0
  Ti  Ti2  1  0.000  0.500  0.000  1.0
  Zn  Zn3  1  0.616  0.616  0.616  1.0
  Zn  Zn4  1  0.384  0.384  0.384  1.0
  O  O5  1  0.252  0.787  0.252  1.0
  O  O6  1  0.252  0.252  0.787  1.0
  O  O7  1  0.787  0.252  0.252  1.0
  O  O8  1  0.243  0.243  0.243  1.0
  O  O9  1  0.757  0.757  0.757  1.0
  O  O10  1  0.748  0.748  0.213  1.0
  O  O11  1  0.213  0.748  0.748  1.0
  O  O12  1  0.748  0.213  0.748  1.0
[/CIF]
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