The crystal structure described by La2Nb4Cu(O7Cl)2 crystallizes in the tetragonal P4/mmm space group. La(1) is bonded to two equivalent O(4), two equivalent O(5), and eight equivalent O(1) atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), and four equivalent O(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), and four equivalent O(1) atoms. Cu(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Cl(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Nb(2) atom. In the fourth O site, O(4) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to four equivalent La(1) and two equivalent Nb(2) atoms to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_La2Nb4Cu(ClO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.541
_cell_length_b   5.541
_cell_length_c   11.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.523
_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  0.500  0.000  0.000  1.0
  La  La1  1  0.000  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.000  0.807  1.0
  Nb  Nb3  1  0.500  0.500  0.802  1.0
  Nb  Nb4  1  0.000  0.000  0.193  1.0
  Nb  Nb5  1  0.500  0.500  0.198  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cl  Cl7  1  0.000  0.500  0.500  1.0
  Cl  Cl8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.751  0.751  0.154  1.0
  O  O10  1  0.249  0.249  0.154  1.0
  O  O11  1  0.000  0.000  0.653  1.0
  O  O12  1  0.500  0.500  0.654  1.0
  O  O13  1  0.751  0.751  0.846  1.0
  O  O14  1  0.249  0.249  0.846  1.0
  O  O15  1  0.000  0.000  0.347  1.0
  O  O16  1  0.500  0.500  0.346  1.0
  O  O17  1  0.751  0.249  0.154  1.0
  O  O18  1  0.249  0.751  0.154  1.0
  O  O19  1  0.249  0.751  0.846  1.0
  O  O20  1  0.751  0.249  0.846  1.0
  O  O21  1  0.000  0.000  0.000  1.0
  O  O22  1  0.500  0.500  0.000  1.0
[/CIF]
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The crystal structure described by La2Nb4Cu(O7Cl)2 crystallizes in the tetragonal P4/mmm space group. La(1) is bonded to two equivalent O(4), two equivalent O(5), and eight equivalent O(1) atoms to form a mixture of corner and face-sharing LaO12 cuboctahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded in a 6-coordinate geometry to one O(2), one O(4), and four equivalent O(1) atoms. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(3), one O(5), and four equivalent O(1) atoms. Cu(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Cl(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1), one Nb(1), and one Nb(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Nb(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a single-bond geometry to one Nb(2) atom. In the fourth O site, O(4) is bonded to four equivalent La(1) and two equivalent Nb(1) atoms to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedra are not tilted. In the fifth O site, O(5) is bonded to four equivalent La(1) and two equivalent Nb(2) atoms to form a mixture of corner and edge-sharing OLa4Nb2 octahedra. The corner-sharing octahedra are not tilted. Cl(1) is bonded in a linear geometry to two equivalent Cu(1) atoms. is represented by the CIF card [CIF]
data_La2Nb4Cu(ClO7)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.541
_cell_length_b   5.541
_cell_length_c   11.873
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   364.523
_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  0.500  0.000  0.000  1.0
  La  La1  1  0.000  0.500  0.000  1.0
  Nb  Nb2  1  0.000  0.000  0.807  1.0
  Nb  Nb3  1  0.500  0.500  0.802  1.0
  Nb  Nb4  1  0.000  0.000  0.193  1.0
  Nb  Nb5  1  0.500  0.500  0.198  1.0
  Cu  Cu6  1  0.000  0.000  0.500  1.0
  Cl  Cl7  1  0.000  0.500  0.500  1.0
  Cl  Cl8  1  0.500  0.000  0.500  1.0
  O  O9  1  0.751  0.751  0.154  1.0
  O  O10  1  0.249  0.249  0.154  1.0
  O  O11  1  0.000  0.000  0.653  1.0
  O  O12  1  0.500  0.500  0.654  1.0
  O  O13  1  0.751  0.751  0.846  1.0
  O  O14  1  0.249  0.249  0.846  1.0
  O  O15  1  0.000  0.000  0.347  1.0
  O  O16  1  0.500  0.500  0.346  1.0
  O  O17  1  0.751  0.249  0.154  1.0
  O  O18  1  0.249  0.751  0.154  1.0
  O  O19  1  0.249  0.751  0.846  1.0
  O  O20  1  0.751  0.249  0.846  1.0
  O  O21  1  0.000  0.000  0.000  1.0
  O  O22  1  0.500  0.500  0.000  1.0
[/CIF]
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