The material structure described by LaNb2O6Cl crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)ClO5 square pyramids. The corner-sharing octahedral tilt angles are 40°. In the second Nb site, Nb(2) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one Cl(1) atom to form distorted corner-sharing NbClO5 square pyramids. The corner-sharing octahedral tilt angles range from 41-45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one La(1) and one Nb(2) atom. Cl(1) is bonded in a distorted trigonal planar geometry to two equivalent La(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_LaNb2ClO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.408
_cell_length_b   8.438
_cell_length_c   9.957
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   622.426
_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
  La  La0  1  0.750  0.310  0.322  1.0
  La  La1  1  0.250  0.690  0.678  1.0
  La  La2  1  0.250  0.810  0.178  1.0
  La  La3  1  0.750  0.190  0.822  1.0
  Nb  Nb4  1  0.500  0.000  0.500  1.0
  Nb  Nb5  1  0.750  0.732  0.736  1.0
  Nb  Nb6  1  0.250  0.232  0.764  1.0
  Nb  Nb7  1  0.750  0.768  0.236  1.0
  Nb  Nb8  1  0.250  0.268  0.264  1.0
  Nb  Nb9  1  0.000  0.500  0.000  1.0
  Nb  Nb10  1  0.500  0.500  0.000  1.0
  Nb  Nb11  1  0.000  0.000  0.500  1.0
  Cl  Cl12  1  0.750  0.073  0.105  1.0
  Cl  Cl13  1  0.750  0.427  0.605  1.0
  Cl  Cl14  1  0.250  0.927  0.895  1.0
  Cl  Cl15  1  0.250  0.573  0.395  1.0
  O  O16  1  0.445  0.200  0.396  1.0
  O  O17  1  0.452  0.115  0.674  1.0
  O  O18  1  0.945  0.700  0.104  1.0
  O  O19  1  0.750  0.420  0.003  1.0
  O  O20  1  0.250  0.084  0.171  1.0
  O  O21  1  0.445  0.300  0.896  1.0
  O  O22  1  0.055  0.200  0.396  1.0
  O  O23  1  0.250  0.580  0.997  1.0
  O  O24  1  0.452  0.385  0.174  1.0
  O  O25  1  0.750  0.080  0.503  1.0
  O  O26  1  0.555  0.700  0.104  1.0
  O  O27  1  0.048  0.385  0.174  1.0
  O  O28  1  0.250  0.920  0.497  1.0
  O  O29  1  0.548  0.615  0.826  1.0
  O  O30  1  0.952  0.615  0.826  1.0
  O  O31  1  0.055  0.300  0.896  1.0
  O  O32  1  0.250  0.416  0.671  1.0
  O  O33  1  0.945  0.800  0.604  1.0
  O  O34  1  0.750  0.584  0.329  1.0
  O  O35  1  0.750  0.916  0.829  1.0
  O  O36  1  0.952  0.885  0.326  1.0
  O  O37  1  0.555  0.800  0.604  1.0
  O  O38  1  0.048  0.115  0.674  1.0
  O  O39  1  0.548  0.885  0.326  1.0
[/CIF]
.
The material structure described by LaNb2O6Cl crystallizes in the orthorhombic Pnma space group. La(1) is bonded in a 8-coordinate geometry to one O(3), one O(4), two equivalent O(1), two equivalent O(2), and two equivalent Cl(1) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with two equivalent Nb(1)O6 octahedra and corners with four equivalent Nb(2)ClO5 square pyramids. The corner-sharing octahedral tilt angles are 40°. In the second Nb site, Nb(2) is bonded to one O(4), two equivalent O(1), two equivalent O(2), and one Cl(1) atom to form distorted corner-sharing NbClO5 square pyramids. The corner-sharing octahedral tilt angles range from 41-45°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one La(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), one Nb(1), and one Nb(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one La(1) and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one La(1) and one Nb(2) atom. Cl(1) is bonded in a distorted trigonal planar geometry to two equivalent La(1) and one Nb(2) atom. is represented by the CIF card [CIF]
data_LaNb2ClO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.408
_cell_length_b   8.438
_cell_length_c   9.957
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   622.426
_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
  La  La0  1  0.750  0.310  0.322  1.0
  La  La1  1  0.250  0.690  0.678  1.0
  La  La2  1  0.250  0.810  0.178  1.0
  La  La3  1  0.750  0.190  0.822  1.0
  Nb  Nb4  1  0.500  0.000  0.500  1.0
  Nb  Nb5  1  0.750  0.732  0.736  1.0
  Nb  Nb6  1  0.250  0.232  0.764  1.0
  Nb  Nb7  1  0.750  0.768  0.236  1.0
  Nb  Nb8  1  0.250  0.268  0.264  1.0
  Nb  Nb9  1  0.000  0.500  0.000  1.0
  Nb  Nb10  1  0.500  0.500  0.000  1.0
  Nb  Nb11  1  0.000  0.000  0.500  1.0
  Cl  Cl12  1  0.750  0.073  0.105  1.0
  Cl  Cl13  1  0.750  0.427  0.605  1.0
  Cl  Cl14  1  0.250  0.927  0.895  1.0
  Cl  Cl15  1  0.250  0.573  0.395  1.0
  O  O16  1  0.445  0.200  0.396  1.0
  O  O17  1  0.452  0.115  0.674  1.0
  O  O18  1  0.945  0.700  0.104  1.0
  O  O19  1  0.750  0.420  0.003  1.0
  O  O20  1  0.250  0.084  0.171  1.0
  O  O21  1  0.445  0.300  0.896  1.0
  O  O22  1  0.055  0.200  0.396  1.0
  O  O23  1  0.250  0.580  0.997  1.0
  O  O24  1  0.452  0.385  0.174  1.0
  O  O25  1  0.750  0.080  0.503  1.0
  O  O26  1  0.555  0.700  0.104  1.0
  O  O27  1  0.048  0.385  0.174  1.0
  O  O28  1  0.250  0.920  0.497  1.0
  O  O29  1  0.548  0.615  0.826  1.0
  O  O30  1  0.952  0.615  0.826  1.0
  O  O31  1  0.055  0.300  0.896  1.0
  O  O32  1  0.250  0.416  0.671  1.0
  O  O33  1  0.945  0.800  0.604  1.0
  O  O34  1  0.750  0.584  0.329  1.0
  O  O35  1  0.750  0.916  0.829  1.0
  O  O36  1  0.952  0.885  0.326  1.0
  O  O37  1  0.555  0.800  0.604  1.0
  O  O38  1  0.048  0.115  0.674  1.0
  O  O39  1  0.548  0.885  0.326  1.0
[/CIF]
.