The material structure described by Zr3TiO8 crystallizes in the tetragonal I-42m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ti(1) is bonded in a distorted tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zr(2) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Zr(2), two equivalent Zr(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Zr3TiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   6.421
_cell_length_c   6.421
_cell_angle_alpha   133.205
_cell_angle_beta   133.205
_cell_angle_gamma   68.333
_symmetry_Int_Tables_number   1
_cell_volume   138.174
_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
  Zr  Zr0  1  0.250  0.750  0.500  1.0
  Zr  Zr1  1  0.750  0.250  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.550  0.134  0.000  1.0
  O  O5  1  0.134  0.550  0.000  1.0
  O  O6  1  0.866  0.866  0.416  1.0
  O  O7  1  0.450  0.450  0.584  1.0
  O  O8  1  0.313  0.867  0.000  1.0
  O  O9  1  0.867  0.313  0.000  1.0
  O  O10  1  0.133  0.133  0.446  1.0
  O  O11  1  0.687  0.687  0.554  1.0
[/CIF]
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The material structure described by Zr3TiO8 crystallizes in the tetragonal I-42m space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Zr site, Zr(2) is bonded in a 8-coordinate geometry to four equivalent O(1) and four equivalent O(2) atoms. Ti(1) is bonded in a distorted tetrahedral geometry to four equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Zr(2) and two equivalent Zr(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Zr(2), two equivalent Zr(1), and one Ti(1) atom. is represented by the CIF file [CIF]
data_Zr3TiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.421
_cell_length_b   6.421
_cell_length_c   6.421
_cell_angle_alpha   133.205
_cell_angle_beta   133.205
_cell_angle_gamma   68.333
_symmetry_Int_Tables_number   1
_cell_volume   138.174
_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
  Zr  Zr0  1  0.250  0.750  0.500  1.0
  Zr  Zr1  1  0.750  0.250  0.500  1.0
  Zr  Zr2  1  0.500  0.500  0.000  1.0
  Ti  Ti3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.550  0.134  0.000  1.0
  O  O5  1  0.134  0.550  0.000  1.0
  O  O6  1  0.866  0.866  0.416  1.0
  O  O7  1  0.450  0.450  0.584  1.0
  O  O8  1  0.313  0.867  0.000  1.0
  O  O9  1  0.867  0.313  0.000  1.0
  O  O10  1  0.133  0.133  0.446  1.0
  O  O11  1  0.687  0.687  0.554  1.0
[/CIF]
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