The compound described by Zn2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m 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(3) atoms to form edge-sharing TiO6 octahedra. 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 edge-sharing TiO6 octahedra. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one 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 distorted trigonal planar geometry to two equivalent Ti(2) and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(1) atom. In the third O site, O(3) is bonded to one Ti(1), one Ti(2), and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OTi2Zn2 tetrahedra. is represented by the CIF file [CIF]
data_Ti3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.044
_cell_length_b   6.044
_cell_length_c   5.017
_cell_angle_alpha   70.629
_cell_angle_beta   70.629
_cell_angle_gamma   59.427
_symmetry_Int_Tables_number   1
_cell_volume   145.818
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.733  0.267  0.000  1.0
  Ti  Ti2  1  0.267  0.733  0.000  1.0
  Zn  Zn3  1  0.715  0.715  0.348  1.0
  Zn  Zn4  1  0.285  0.285  0.652  1.0
  O  O5  1  0.395  0.395  0.927  1.0
  O  O6  1  0.605  0.605  0.073  1.0
  O  O7  1  0.892  0.892  0.922  1.0
  O  O8  1  0.108  0.108  0.078  1.0
  O  O9  1  0.341  0.887  0.590  1.0
  O  O10  1  0.887  0.341  0.590  1.0
  O  O11  1  0.113  0.659  0.410  1.0
  O  O12  1  0.659  0.113  0.410  1.0
[/CIF]
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The compound described by Zn2Ti3O8 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/m 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(3) atoms to form edge-sharing TiO6 octahedra. 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 edge-sharing TiO6 octahedra. Zn(1) is bonded in a 6-coordinate geometry to one O(1), one 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 distorted trigonal planar geometry to two equivalent Ti(2) and one Zn(1) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Ti(1), two equivalent Ti(2), and one Zn(1) atom. In the third O site, O(3) is bonded to one Ti(1), one Ti(2), and two equivalent Zn(1) atoms to form a mixture of distorted corner and edge-sharing OTi2Zn2 tetrahedra. is represented by the CIF file [CIF]
data_Ti3Zn2O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.044
_cell_length_b   6.044
_cell_length_c   5.017
_cell_angle_alpha   70.629
_cell_angle_beta   70.629
_cell_angle_gamma   59.427
_symmetry_Int_Tables_number   1
_cell_volume   145.818
_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  0.000  0.000  0.500  1.0
  Ti  Ti1  1  0.733  0.267  0.000  1.0
  Ti  Ti2  1  0.267  0.733  0.000  1.0
  Zn  Zn3  1  0.715  0.715  0.348  1.0
  Zn  Zn4  1  0.285  0.285  0.652  1.0
  O  O5  1  0.395  0.395  0.927  1.0
  O  O6  1  0.605  0.605  0.073  1.0
  O  O7  1  0.892  0.892  0.922  1.0
  O  O8  1  0.108  0.108  0.078  1.0
  O  O9  1  0.341  0.887  0.590  1.0
  O  O10  1  0.887  0.341  0.590  1.0
  O  O11  1  0.113  0.659  0.410  1.0
  O  O12  1  0.659  0.113  0.410  1.0
[/CIF]
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