The material described by MgLaNb2CuO7Cl crystallizes in the tetragonal P4mm space group. Mg(1) is bonded in a 5-coordinate geometry to four equivalent O(3) and one Cl(1) atom. La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(3), and four equivalent O(5) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(5), and four equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), and four equivalent O(1) atoms. Cu(1) is bonded in a distorted linear geometry to one O(2), one O(4), and four equivalent Cl(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent Nb(2) atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. 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 distorted see-saw-like geometry to two equivalent Mg(1), two equivalent La(1), and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(2) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent La(1), one Nb(1), and one Nb(2) atom. Cl(1) is bonded to one Mg(1) and four equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing ClMgCu4 square pyramids. is represented by the CIF card [CIF]
data_LaMgNb2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.073
_cell_length_b   4.073
_cell_length_c   11.766
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   89.987
_symmetry_Int_Tables_number   1
_cell_volume   195.184
_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  1.000  1.000  0.029  1.0
  Mg  Mg1  1  1.000  1.000  0.711  1.0
  Nb  Nb2  1  0.500  0.500  0.820  1.0
  Nb  Nb3  1  0.500  0.500  0.193  1.0
  Cu  Cu4  1  0.500  0.500  0.501  1.0
  Cl  Cl5  1  0.000  0.000  0.517  1.0
  O  O6  1  1.000  0.500  0.151  1.0
  O  O7  1  0.500  0.500  0.660  1.0
  O  O8  1  0.000  0.500  0.823  1.0
  O  O9  1  0.500  0.500  0.344  1.0
  O  O10  1  0.500  1.000  0.151  1.0
  O  O11  1  0.500  0.000  0.823  1.0
  O  O12  1  0.500  0.500  0.995  1.0
[/CIF]
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The material described by MgLaNb2CuO7Cl crystallizes in the tetragonal P4mm space group. Mg(1) is bonded in a 5-coordinate geometry to four equivalent O(3) and one Cl(1) atom. La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(3), and four equivalent O(5) atoms. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(5), and four equivalent O(3) atoms to form corner-sharing NbO6 octahedra. The corner-sharing octahedral tilt angles are 2°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), and four equivalent O(1) atoms. Cu(1) is bonded in a distorted linear geometry to one O(2), one O(4), and four equivalent Cl(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1) and two equivalent Nb(2) atoms to form a mixture of distorted corner and edge-sharing OLa2Nb2 tetrahedra. 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 distorted see-saw-like geometry to two equivalent Mg(1), two equivalent La(1), and two equivalent Nb(1) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Nb(2) and one Cu(1) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to four equivalent La(1), one Nb(1), and one Nb(2) atom. Cl(1) is bonded to one Mg(1) and four equivalent Cu(1) atoms to form a mixture of distorted corner and edge-sharing ClMgCu4 square pyramids. is represented by the CIF card [CIF]
data_LaMgNb2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.073
_cell_length_b   4.073
_cell_length_c   11.766
_cell_angle_alpha   90.000
_cell_angle_beta   89.999
_cell_angle_gamma   89.987
_symmetry_Int_Tables_number   1
_cell_volume   195.184
_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  1.000  1.000  0.029  1.0
  Mg  Mg1  1  1.000  1.000  0.711  1.0
  Nb  Nb2  1  0.500  0.500  0.820  1.0
  Nb  Nb3  1  0.500  0.500  0.193  1.0
  Cu  Cu4  1  0.500  0.500  0.501  1.0
  Cl  Cl5  1  0.000  0.000  0.517  1.0
  O  O6  1  1.000  0.500  0.151  1.0
  O  O7  1  0.500  0.500  0.660  1.0
  O  O8  1  0.000  0.500  0.823  1.0
  O  O9  1  0.500  0.500  0.344  1.0
  O  O10  1  0.500  1.000  0.151  1.0
  O  O11  1  0.500  0.000  0.823  1.0
  O  O12  1  0.500  0.500  0.995  1.0
[/CIF]
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