The crystal structure described by TiTaO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md 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 four equivalent Ti(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. There are two 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 Ta(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_TaTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.627
_cell_length_b   5.627
_cell_length_c   5.627
_cell_angle_alpha   107.227
_cell_angle_beta   107.228
_cell_angle_gamma   114.058
_symmetry_Int_Tables_number   1
_cell_volume   136.499
_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
  Ta  Ta0  1  0.760  0.260  0.500  1.0
  Ta  Ta1  1  0.510  0.510  0.000  1.0
  Ti  Ti2  1  0.248  0.748  0.500  1.0
  Ti  Ti3  1  0.998  0.998  1.000  1.0
  O  O4  1  0.941  0.737  0.204  1.0
  O  O5  1  0.458  0.259  0.199  1.0
  O  O6  1  0.987  0.284  0.296  1.0
  O  O7  1  0.509  0.810  0.301  1.0
  O  O8  1  0.509  0.208  0.699  1.0
  O  O9  1  0.987  0.691  0.704  1.0
  O  O10  1  0.060  0.259  0.801  1.0
  O  O11  1  0.534  0.737  0.796  1.0
[/CIF]
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The crystal structure described by TiTaO4 is Hydrophilite-derived structured and crystallizes in the tetragonal I4_1md 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 four equivalent Ti(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, and edges with two equivalent Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-50°. There are two 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 Ta(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_TaTiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.627
_cell_length_b   5.627
_cell_length_c   5.627
_cell_angle_alpha   107.227
_cell_angle_beta   107.228
_cell_angle_gamma   114.058
_symmetry_Int_Tables_number   1
_cell_volume   136.499
_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
  Ta  Ta0  1  0.760  0.260  0.500  1.0
  Ta  Ta1  1  0.510  0.510  0.000  1.0
  Ti  Ti2  1  0.248  0.748  0.500  1.0
  Ti  Ti3  1  0.998  0.998  1.000  1.0
  O  O4  1  0.941  0.737  0.204  1.0
  O  O5  1  0.458  0.259  0.199  1.0
  O  O6  1  0.987  0.284  0.296  1.0
  O  O7  1  0.509  0.810  0.301  1.0
  O  O8  1  0.509  0.208  0.699  1.0
  O  O9  1  0.987  0.691  0.704  1.0
  O  O10  1  0.060  0.259  0.801  1.0
  O  O11  1  0.534  0.737  0.796  1.0
[/CIF]
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