The crystal structure described by (CuCl)LaNb2O7 crystallizes in the orthorhombic Pmm2 space group. La(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Cu(1) is bonded in a distorted see-saw-like geometry to two equivalent O(4) and two equivalent Cl(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent Nb(1) atoms to form distorted OLa2Nb2 trigonal pyramids that share corners with four equivalent O(3)La4Nb2 octahedra, corners with six equivalent O(2)La2Nb2 trigonal pyramids,  an edgeedge with one O(2)La2Nb2 trigonal pyramid, and faces with two equivalent O(3)La4Nb2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third O site, O(3) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form OLa4Nb2 octahedra that share corners with four equivalent O(3)La4Nb2 octahedra, corners with eight equivalent O(2)La2Nb2 trigonal pyramids, edges with four equivalent O(3)La4Nb2 octahedra, and faces with four equivalent O(2)La2Nb2 trigonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_LaNb2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   3.956
_cell_length_c   11.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.417
_cell_formula_units_Z   1
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  0.999  0.000  0.000  1.0
  Nb  Nb1  1  0.496  0.500  0.190  1.0
  Nb  Nb2  1  0.496  0.500  0.810  1.0
  Cu  Cu3  1  0.547  0.500  0.500  1.0
  Cl  Cl4  1  0.863  0.000  0.500  1.0
  O  O5  1  0.998  0.500  0.153  1.0
  O  O6  1  0.500  0.000  0.153  1.0
  O  O7  1  0.998  0.500  0.847  1.0
  O  O8  1  0.500  0.000  0.847  1.0
  O  O9  1  0.498  0.500  0.000  1.0
  O  O10  1  0.483  0.500  0.344  1.0
  O  O11  1  0.483  0.500  0.656  1.0
[/CIF]
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The crystal structure described by (CuCl)LaNb2O7 crystallizes in the orthorhombic Pmm2 space group. La(1) is bonded to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. Nb(1) is bonded in a 6-coordinate geometry to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms. Cu(1) is bonded in a distorted see-saw-like geometry to two equivalent O(4) and two equivalent Cl(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1) and two equivalent Nb(1) atoms to form distorted OLa2Nb2 trigonal pyramids that share corners with four equivalent O(3)La4Nb2 octahedra, corners with six equivalent O(2)La2Nb2 trigonal pyramids,  an edgeedge with one O(2)La2Nb2 trigonal pyramid, and faces with two equivalent O(3)La4Nb2 octahedra. The corner-sharing octahedral tilt angles are 59°. In the third O site, O(3) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form OLa4Nb2 octahedra that share corners with four equivalent O(3)La4Nb2 octahedra, corners with eight equivalent O(2)La2Nb2 trigonal pyramids, edges with four equivalent O(3)La4Nb2 octahedra, and faces with four equivalent O(2)La2Nb2 trigonal pyramids. The corner-sharing octahedra are not tilted. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. Cl(1) is bonded in a bent 120 degrees geometry to two equivalent Cu(1) atoms. is represented by the CIF file [CIF]
data_LaNb2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   3.956
_cell_length_c   11.822
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   184.417
_cell_formula_units_Z   1
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  0.999  0.000  0.000  1.0
  Nb  Nb1  1  0.496  0.500  0.190  1.0
  Nb  Nb2  1  0.496  0.500  0.810  1.0
  Cu  Cu3  1  0.547  0.500  0.500  1.0
  Cl  Cl4  1  0.863  0.000  0.500  1.0
  O  O5  1  0.998  0.500  0.153  1.0
  O  O6  1  0.500  0.000  0.153  1.0
  O  O7  1  0.998  0.500  0.847  1.0
  O  O8  1  0.500  0.000  0.847  1.0
  O  O9  1  0.498  0.500  0.000  1.0
  O  O10  1  0.483  0.500  0.344  1.0
  O  O11  1  0.483  0.500  0.656  1.0
[/CIF]
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