The material structure described by La3Nb(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. La(1) is bonded in a 10-coordinate geometry to six equivalent O(1) and four equivalent Cl(1) atoms. Nb(1) is bonded in a distorted pentagonal pyramidal geometry to six equivalent O(1) atoms. O(1) is bonded to three equivalent La(1) and one Nb(1) atom to form a mixture of corner and edge-sharing OLa3Nb tetrahedra. Cl(1) is bonded in a see-saw-like geometry to four equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Nb(ClO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.617
_cell_length_b   9.617
_cell_length_c   5.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   433.624
_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  0.405  0.090  0.250  1.0
  La  La1  1  0.595  0.910  0.750  1.0
  La  La2  1  0.910  0.315  0.250  1.0
  La  La3  1  0.090  0.685  0.750  1.0
  La  La4  1  0.685  0.595  0.250  1.0
  La  La5  1  0.315  0.405  0.750  1.0
  Nb  Nb6  1  0.333  0.667  0.250  1.0
  Nb  Nb7  1  0.667  0.333  0.750  1.0
  Cl  Cl8  1  0.190  0.240  0.250  1.0
  Cl  Cl9  1  0.810  0.760  0.750  1.0
  Cl  Cl10  1  0.760  0.950  0.250  1.0
  Cl  Cl11  1  0.240  0.050  0.750  1.0
  Cl  Cl12  1  0.050  0.810  0.250  1.0
  Cl  Cl13  1  0.950  0.190  0.750  1.0
  O  O14  1  0.158  0.522  0.014  1.0
  O  O15  1  0.842  0.478  0.986  1.0
  O  O16  1  0.478  0.636  0.014  1.0
  O  O17  1  0.842  0.478  0.514  1.0
  O  O18  1  0.522  0.364  0.986  1.0
  O  O19  1  0.158  0.522  0.486  1.0
  O  O20  1  0.364  0.842  0.014  1.0
  O  O21  1  0.522  0.364  0.514  1.0
  O  O22  1  0.636  0.158  0.986  1.0
  O  O23  1  0.478  0.636  0.486  1.0
  O  O24  1  0.636  0.158  0.514  1.0
  O  O25  1  0.364  0.842  0.486  1.0
[/CIF]
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The material structure described by La3Nb(O2Cl)3 crystallizes in the hexagonal P6_3/m space group. La(1) is bonded in a 10-coordinate geometry to six equivalent O(1) and four equivalent Cl(1) atoms. Nb(1) is bonded in a distorted pentagonal pyramidal geometry to six equivalent O(1) atoms. O(1) is bonded to three equivalent La(1) and one Nb(1) atom to form a mixture of corner and edge-sharing OLa3Nb tetrahedra. Cl(1) is bonded in a see-saw-like geometry to four equivalent La(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_La3Nb(ClO2)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.617
_cell_length_b   9.617
_cell_length_c   5.414
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   433.624
_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  0.405  0.090  0.250  1.0
  La  La1  1  0.595  0.910  0.750  1.0
  La  La2  1  0.910  0.315  0.250  1.0
  La  La3  1  0.090  0.685  0.750  1.0
  La  La4  1  0.685  0.595  0.250  1.0
  La  La5  1  0.315  0.405  0.750  1.0
  Nb  Nb6  1  0.333  0.667  0.250  1.0
  Nb  Nb7  1  0.667  0.333  0.750  1.0
  Cl  Cl8  1  0.190  0.240  0.250  1.0
  Cl  Cl9  1  0.810  0.760  0.750  1.0
  Cl  Cl10  1  0.760  0.950  0.250  1.0
  Cl  Cl11  1  0.240  0.050  0.750  1.0
  Cl  Cl12  1  0.050  0.810  0.250  1.0
  Cl  Cl13  1  0.950  0.190  0.750  1.0
  O  O14  1  0.158  0.522  0.014  1.0
  O  O15  1  0.842  0.478  0.986  1.0
  O  O16  1  0.478  0.636  0.014  1.0
  O  O17  1  0.842  0.478  0.514  1.0
  O  O18  1  0.522  0.364  0.986  1.0
  O  O19  1  0.158  0.522  0.486  1.0
  O  O20  1  0.364  0.842  0.014  1.0
  O  O21  1  0.522  0.364  0.514  1.0
  O  O22  1  0.636  0.158  0.986  1.0
  O  O23  1  0.478  0.636  0.486  1.0
  O  O24  1  0.636  0.158  0.514  1.0
  O  O25  1  0.364  0.842  0.486  1.0
[/CIF]
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