The crystal structure described by TiTa2O6 is Rutile-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), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with six equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with six equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with five equivalent Ta(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Ta site, Ta(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with five equivalent Ta(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Ta(1), and one Ta(2) 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. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ta(1) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2TiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.712
_cell_length_b   5.712
_cell_length_c   7.472
_cell_angle_alpha   70.732
_cell_angle_beta   70.732
_cell_angle_gamma   73.653
_symmetry_Int_Tables_number   1
_cell_volume   213.132
_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  0.829  0.829  0.671  1.0
  Ta  Ta1  1  0.821  0.821  0.173  1.0
  Ta  Ta2  1  0.171  0.171  0.329  1.0
  Ta  Ta3  1  0.179  0.179  0.827  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.125  0.532  0.172  1.0
  O  O7  1  0.806  0.194  0.500  1.0
  O  O8  1  0.398  0.398  0.805  1.0
  O  O9  1  0.739  0.739  0.466  1.0
  O  O10  1  0.066  0.066  0.129  1.0
  O  O11  1  0.261  0.261  0.534  1.0
  O  O12  1  0.602  0.602  0.195  1.0
  O  O13  1  0.934  0.934  0.871  1.0
  O  O14  1  0.875  0.468  0.828  1.0
  O  O15  1  0.194  0.806  0.500  1.0
  O  O16  1  0.532  0.125  0.172  1.0
  O  O17  1  0.468  0.875  0.828  1.0
[/CIF]
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The crystal structure described by TiTa2O6 is Rutile-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), two equivalent O(3), and two equivalent O(4) atoms to form TiO6 octahedra that share corners with two equivalent Ti(2)O6 octahedra, corners with six equivalent Ta(1)O6 octahedra, and edges with two equivalent Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-50°. In the second Ti site, Ti(2) is bonded to two equivalent O(3) and four equivalent O(1) atoms to form TiO6 octahedra that share corners with two equivalent Ti(1)O6 octahedra, corners with six equivalent Ta(2)O6 octahedra, and edges with two equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share corners with three equivalent Ti(1)O6 octahedra, corners with five equivalent Ta(2)O6 octahedra,  an edgeedge with one Ti(2)O6 octahedra, and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. In the second Ta site, Ta(2) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(5) atoms to form TaO6 octahedra that share corners with three equivalent Ti(2)O6 octahedra, corners with five equivalent Ta(1)O6 octahedra,  an edgeedge with one Ti(1)O6 octahedra, and  an edgeedge with one Ta(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-52°. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Ti(2), one Ta(1), and one Ta(2) 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. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Ti(1), one Ti(2), and one Ta(2) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Ti(1), one Ta(1), and one Ta(2) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Ta(1) and two equivalent Ta(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ta2TiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.712
_cell_length_b   5.712
_cell_length_c   7.472
_cell_angle_alpha   70.732
_cell_angle_beta   70.732
_cell_angle_gamma   73.653
_symmetry_Int_Tables_number   1
_cell_volume   213.132
_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  0.829  0.829  0.671  1.0
  Ta  Ta1  1  0.821  0.821  0.173  1.0
  Ta  Ta2  1  0.171  0.171  0.329  1.0
  Ta  Ta3  1  0.179  0.179  0.827  1.0
  Ti  Ti4  1  0.500  0.500  0.500  1.0
  Ti  Ti5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.125  0.532  0.172  1.0
  O  O7  1  0.806  0.194  0.500  1.0
  O  O8  1  0.398  0.398  0.805  1.0
  O  O9  1  0.739  0.739  0.466  1.0
  O  O10  1  0.066  0.066  0.129  1.0
  O  O11  1  0.261  0.261  0.534  1.0
  O  O12  1  0.602  0.602  0.195  1.0
  O  O13  1  0.934  0.934  0.871  1.0
  O  O14  1  0.875  0.468  0.828  1.0
  O  O15  1  0.194  0.806  0.500  1.0
  O  O16  1  0.532  0.125  0.172  1.0
  O  O17  1  0.468  0.875  0.828  1.0
[/CIF]
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