The material described by NdTiTaO6 crystallizes in the orthorhombic Pna2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded to two equivalent Nd(1), one Ti(1), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing ONd2TaTi trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Nd(1), one Ti(1), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing ONd2TaTi tetrahedra. is represented by the CIF file [CIF]
data_NdTaTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.387
_cell_length_b   7.551
_cell_length_c   11.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   452.032
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.456  0.749  0.956  1.0
  Nd  Nd1  1  0.044  0.749  0.456  1.0
  Nd  Nd2  1  0.544  0.249  0.044  1.0
  Nd  Nd3  1  0.956  0.249  0.544  1.0
  Ta  Ta4  1  0.462  0.506  0.643  1.0
  Ta  Ta5  1  0.538  0.006  0.357  1.0
  Ta  Ta6  1  0.962  0.006  0.857  1.0
  Ta  Ta7  1  0.038  0.506  0.143  1.0
  Ti  Ti8  1  0.036  0.993  0.143  1.0
  Ti  Ti9  1  0.964  0.493  0.857  1.0
  Ti  Ti10  1  0.536  0.493  0.357  1.0
  Ti  Ti11  1  0.464  0.993  0.643  1.0
  O  O12  1  0.159  0.752  0.122  1.0
  O  O13  1  0.341  0.752  0.622  1.0
  O  O14  1  0.841  0.252  0.878  1.0
  O  O15  1  0.659  0.252  0.378  1.0
  O  O16  1  0.630  0.560  0.790  1.0
  O  O17  1  0.875  0.941  0.288  1.0
  O  O18  1  0.370  0.060  0.210  1.0
  O  O19  1  0.125  0.441  0.712  1.0
  O  O20  1  0.375  0.441  0.212  1.0
  O  O21  1  0.130  0.060  0.710  1.0
  O  O22  1  0.625  0.941  0.788  1.0
  O  O23  1  0.870  0.560  0.290  1.0
  O  O24  1  0.048  0.749  0.857  1.0
  O  O25  1  0.452  0.749  0.357  1.0
  O  O26  1  0.952  0.249  0.143  1.0
  O  O27  1  0.548  0.249  0.643  1.0
  O  O28  1  0.235  0.038  0.973  1.0
  O  O29  1  0.269  0.462  0.475  1.0
  O  O30  1  0.765  0.538  0.027  1.0
  O  O31  1  0.731  0.962  0.525  1.0
  O  O32  1  0.769  0.962  0.025  1.0
  O  O33  1  0.735  0.538  0.527  1.0
  O  O34  1  0.231  0.462  0.975  1.0
  O  O35  1  0.265  0.038  0.473  1.0
[/CIF]
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The material described by NdTiTaO6 crystallizes in the orthorhombic Pna2_1 space group. Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(2), one O(3), one O(4), two equivalent O(5), and two equivalent O(6) atoms. Ti(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TiO6 octahedra that share corners with four equivalent Ta(1)O6 octahedra and  an edgeedge with one Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. Ta(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form TaO6 octahedra that share corners with four equivalent Ti(1)O6 octahedra and  an edgeedge with one Ti(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-47°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Nd(1), one Ti(1), and one Ta(1) atom. In the fifth O site, O(5) is bonded to two equivalent Nd(1), one Ti(1), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing ONd2TaTi trigonal pyramids. In the sixth O site, O(6) is bonded to two equivalent Nd(1), one Ti(1), and one Ta(1) atom to form a mixture of distorted edge and corner-sharing ONd2TaTi tetrahedra. is represented by the CIF file [CIF]
data_NdTaTiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.387
_cell_length_b   7.551
_cell_length_c   11.111
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   452.032
_cell_formula_units_Z   4
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
  Nd  Nd0  1  0.456  0.749  0.956  1.0
  Nd  Nd1  1  0.044  0.749  0.456  1.0
  Nd  Nd2  1  0.544  0.249  0.044  1.0
  Nd  Nd3  1  0.956  0.249  0.544  1.0
  Ta  Ta4  1  0.462  0.506  0.643  1.0
  Ta  Ta5  1  0.538  0.006  0.357  1.0
  Ta  Ta6  1  0.962  0.006  0.857  1.0
  Ta  Ta7  1  0.038  0.506  0.143  1.0
  Ti  Ti8  1  0.036  0.993  0.143  1.0
  Ti  Ti9  1  0.964  0.493  0.857  1.0
  Ti  Ti10  1  0.536  0.493  0.357  1.0
  Ti  Ti11  1  0.464  0.993  0.643  1.0
  O  O12  1  0.159  0.752  0.122  1.0
  O  O13  1  0.341  0.752  0.622  1.0
  O  O14  1  0.841  0.252  0.878  1.0
  O  O15  1  0.659  0.252  0.378  1.0
  O  O16  1  0.630  0.560  0.790  1.0
  O  O17  1  0.875  0.941  0.288  1.0
  O  O18  1  0.370  0.060  0.210  1.0
  O  O19  1  0.125  0.441  0.712  1.0
  O  O20  1  0.375  0.441  0.212  1.0
  O  O21  1  0.130  0.060  0.710  1.0
  O  O22  1  0.625  0.941  0.788  1.0
  O  O23  1  0.870  0.560  0.290  1.0
  O  O24  1  0.048  0.749  0.857  1.0
  O  O25  1  0.452  0.749  0.357  1.0
  O  O26  1  0.952  0.249  0.143  1.0
  O  O27  1  0.548  0.249  0.643  1.0
  O  O28  1  0.235  0.038  0.973  1.0
  O  O29  1  0.269  0.462  0.475  1.0
  O  O30  1  0.765  0.538  0.027  1.0
  O  O31  1  0.731  0.962  0.525  1.0
  O  O32  1  0.769  0.962  0.025  1.0
  O  O33  1  0.735  0.538  0.527  1.0
  O  O34  1  0.231  0.462  0.975  1.0
  O  O35  1  0.265  0.038  0.473  1.0
[/CIF]
.