The material described by LaNbTiO6 crystallizes in the monoclinic C2 space group. There are two inequivalent La sites. In the first La site, La(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(5) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), 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 edges with three equivalent Nb(1)O6 octahedra. Nb(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 NbO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one Ti(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(2), one Ti(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaTiNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.198
_cell_length_b   7.198
_cell_length_c   5.322
_cell_angle_alpha   70.538
_cell_angle_beta   70.538
_cell_angle_gamma   76.854
_symmetry_Int_Tables_number   1
_cell_volume   243.002
_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
  La  La0  1  0.189  0.811  0.500  1.0
  La  La1  1  0.812  0.188  0.000  1.0
  Ti  Ti2  1  0.651  0.817  0.800  1.0
  Ti  Ti3  1  0.183  0.349  0.200  1.0
  Nb  Nb4  1  0.350  0.189  0.696  1.0
  Nb  Nb5  1  0.811  0.650  0.304  1.0
  O  O6  1  0.899  0.821  0.901  1.0
  O  O7  1  0.179  0.101  0.099  1.0
  O  O8  1  0.100  0.180  0.596  1.0
  O  O9  1  0.820  0.900  0.404  1.0
  O  O10  1  0.556  0.722  0.210  1.0
  O  O11  1  0.278  0.444  0.790  1.0
  O  O12  1  0.441  0.280  0.283  1.0
  O  O13  1  0.720  0.559  0.717  1.0
  O  O14  1  0.115  0.597  0.278  1.0
  O  O15  1  0.403  0.885  0.722  1.0
  O  O16  1  0.888  0.395  0.222  1.0
  O  O17  1  0.605  0.112  0.778  1.0
[/CIF]
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The material described by LaNbTiO6 crystallizes in the monoclinic C2 space group. There are two inequivalent La sites. In the first La site, La(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(5) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), two equivalent O(4), 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 edges with three equivalent Nb(1)O6 octahedra. Nb(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 NbO6 octahedra that share edges with three equivalent Ti(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Nb(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one La(1), one La(2), one Ti(1), and one Nb(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one La(1), one Ti(1), and one Nb(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one La(2), one Ti(1), and one Nb(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one Ti(1), and one Nb(1) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one La(2), one Ti(1), and one Nb(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaTiNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.198
_cell_length_b   7.198
_cell_length_c   5.322
_cell_angle_alpha   70.538
_cell_angle_beta   70.538
_cell_angle_gamma   76.854
_symmetry_Int_Tables_number   1
_cell_volume   243.002
_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
  La  La0  1  0.189  0.811  0.500  1.0
  La  La1  1  0.812  0.188  0.000  1.0
  Ti  Ti2  1  0.651  0.817  0.800  1.0
  Ti  Ti3  1  0.183  0.349  0.200  1.0
  Nb  Nb4  1  0.350  0.189  0.696  1.0
  Nb  Nb5  1  0.811  0.650  0.304  1.0
  O  O6  1  0.899  0.821  0.901  1.0
  O  O7  1  0.179  0.101  0.099  1.0
  O  O8  1  0.100  0.180  0.596  1.0
  O  O9  1  0.820  0.900  0.404  1.0
  O  O10  1  0.556  0.722  0.210  1.0
  O  O11  1  0.278  0.444  0.790  1.0
  O  O12  1  0.441  0.280  0.283  1.0
  O  O13  1  0.720  0.559  0.717  1.0
  O  O14  1  0.115  0.597  0.278  1.0
  O  O15  1  0.403  0.885  0.722  1.0
  O  O16  1  0.888  0.395  0.222  1.0
  O  O17  1  0.605  0.112  0.778  1.0
[/CIF]
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