The compound described by YNbTiO6 crystallizes in the monoclinic P2_1/c space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms. Nb(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded to two equivalent Y(1), one Ti(1), and one Nb(1) atom to form distorted edge-sharing OY2TiNb tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YTiNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.785
_cell_length_b   5.246
_cell_length_c   5.640
_cell_angle_alpha   89.337
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.424
_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
  Y  Y0  1  0.001  0.745  0.762  1.0
  Y  Y1  1  0.501  0.255  0.738  1.0
  Y  Y2  1  0.999  0.255  0.238  1.0
  Y  Y3  1  0.499  0.745  0.262  1.0
  Ti  Ti4  1  0.163  0.316  0.688  1.0
  Ti  Ti5  1  0.663  0.684  0.812  1.0
  Ti  Ti6  1  0.837  0.684  0.312  1.0
  Ti  Ti7  1  0.337  0.316  0.188  1.0
  Nb  Nb8  1  0.331  0.823  0.815  1.0
  Nb  Nb9  1  0.831  0.177  0.685  1.0
  Nb  Nb10  1  0.669  0.177  0.185  1.0
  Nb  Nb11  1  0.169  0.823  0.315  1.0
  O  O12  1  0.092  0.038  0.565  1.0
  O  O13  1  0.408  0.537  0.943  1.0
  O  O14  1  0.592  0.962  0.935  1.0
  O  O15  1  0.908  0.463  0.557  1.0
  O  O16  1  0.908  0.962  0.435  1.0
  O  O17  1  0.592  0.463  0.057  1.0
  O  O18  1  0.408  0.038  0.065  1.0
  O  O19  1  0.092  0.537  0.443  1.0
  O  O20  1  0.087  0.416  0.911  1.0
  O  O21  1  0.415  0.918  0.587  1.0
  O  O22  1  0.587  0.584  0.589  1.0
  O  O23  1  0.915  0.082  0.913  1.0
  O  O24  1  0.913  0.584  0.089  1.0
  O  O25  1  0.585  0.082  0.413  1.0
  O  O26  1  0.413  0.416  0.411  1.0
  O  O27  1  0.085  0.918  0.087  1.0
  O  O28  1  0.257  0.142  0.858  1.0
  O  O29  1  0.240  0.642  0.640  1.0
  O  O30  1  0.757  0.858  0.642  1.0
  O  O31  1  0.740  0.358  0.860  1.0
  O  O32  1  0.743  0.858  0.142  1.0
  O  O33  1  0.760  0.358  0.360  1.0
  O  O34  1  0.243  0.142  0.358  1.0
  O  O35  1  0.260  0.642  0.140  1.0
[/CIF]
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The compound described by YNbTiO6 crystallizes in the monoclinic P2_1/c space group. Y(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms. Ti(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(6), and two equivalent O(5) atoms. Nb(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(6) atoms to form distorted corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 58°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Y(1), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded to two equivalent Y(1), one Ti(1), and one Nb(1) atom to form distorted edge-sharing OY2TiNb tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one Ti(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to two equivalent Y(1) and one Nb(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Ti(1) and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Ti(1) and two equivalent Nb(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_YTiNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.785
_cell_length_b   5.246
_cell_length_c   5.640
_cell_angle_alpha   89.337
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   437.424
_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
  Y  Y0  1  0.001  0.745  0.762  1.0
  Y  Y1  1  0.501  0.255  0.738  1.0
  Y  Y2  1  0.999  0.255  0.238  1.0
  Y  Y3  1  0.499  0.745  0.262  1.0
  Ti  Ti4  1  0.163  0.316  0.688  1.0
  Ti  Ti5  1  0.663  0.684  0.812  1.0
  Ti  Ti6  1  0.837  0.684  0.312  1.0
  Ti  Ti7  1  0.337  0.316  0.188  1.0
  Nb  Nb8  1  0.331  0.823  0.815  1.0
  Nb  Nb9  1  0.831  0.177  0.685  1.0
  Nb  Nb10  1  0.669  0.177  0.185  1.0
  Nb  Nb11  1  0.169  0.823  0.315  1.0
  O  O12  1  0.092  0.038  0.565  1.0
  O  O13  1  0.408  0.537  0.943  1.0
  O  O14  1  0.592  0.962  0.935  1.0
  O  O15  1  0.908  0.463  0.557  1.0
  O  O16  1  0.908  0.962  0.435  1.0
  O  O17  1  0.592  0.463  0.057  1.0
  O  O18  1  0.408  0.038  0.065  1.0
  O  O19  1  0.092  0.537  0.443  1.0
  O  O20  1  0.087  0.416  0.911  1.0
  O  O21  1  0.415  0.918  0.587  1.0
  O  O22  1  0.587  0.584  0.589  1.0
  O  O23  1  0.915  0.082  0.913  1.0
  O  O24  1  0.913  0.584  0.089  1.0
  O  O25  1  0.585  0.082  0.413  1.0
  O  O26  1  0.413  0.416  0.411  1.0
  O  O27  1  0.085  0.918  0.087  1.0
  O  O28  1  0.257  0.142  0.858  1.0
  O  O29  1  0.240  0.642  0.640  1.0
  O  O30  1  0.757  0.858  0.642  1.0
  O  O31  1  0.740  0.358  0.860  1.0
  O  O32  1  0.743  0.858  0.142  1.0
  O  O33  1  0.760  0.358  0.360  1.0
  O  O34  1  0.243  0.142  0.358  1.0
  O  O35  1  0.260  0.642  0.140  1.0
[/CIF]
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