The material described by MgLaNb2CuO7Cl crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to one O(3), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted MgCl2O3 trigonal bipyramids that share corners with two equivalent La(1)O12 cuboctahedra, corners with four equivalent Mg(1)Cl2O3 trigonal bipyramids, and edges with two equivalent Nb(1)O6 octahedra. La(1) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(5), two equivalent O(6), and four equivalent O(7) atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with two equivalent Mg(1)Cl2O3 trigonal bipyramids, faces with four equivalent La(1)O12 cuboctahedra, and faces with four equivalent Nb(1)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(7), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Mg(1)Cl2O3 trigonal bipyramids, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(4), one O(7), two equivalent O(1), and two equivalent O(5) 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 seven 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 distorted corner-sharing OLa2Nb2 trigonal pyramids. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Mg(1), one Nb(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one 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 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the seventh O site, O(7) is bonded in a distorted linear geometry to four equivalent La(1), one Nb(1), and one Nb(2) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMgNb2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.074
_cell_length_b   4.034
_cell_length_c   11.852
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.985
_symmetry_Int_Tables_number   1
_cell_volume   194.807
_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  0.000  0.000  0.012  1.0
  Mg  Mg1  1  0.000  0.500  0.642  1.0
  Nb  Nb2  1  0.500  0.500  0.828  1.0
  Nb  Nb3  1  0.500  0.500  0.186  1.0
  Cu  Cu4  1  0.500  0.500  0.492  1.0
  Cl  Cl5  1  0.000  1.000  0.523  1.0
  O  O6  1  1.000  0.500  0.144  1.0
  O  O7  1  0.500  0.500  0.657  1.0
  O  O8  1  1.000  0.500  0.819  1.0
  O  O9  1  0.500  0.500  0.338  1.0
  O  O10  1  0.500  0.000  0.147  1.0
  O  O11  1  0.500  0.000  0.856  1.0
  O  O12  1  0.500  0.500  0.996  1.0
[/CIF]
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The material described by MgLaNb2CuO7Cl crystallizes in the orthorhombic Pmm2 space group. Mg(1) is bonded to one O(3), two equivalent O(2), and two equivalent Cl(1) atoms to form distorted MgCl2O3 trigonal bipyramids that share corners with two equivalent La(1)O12 cuboctahedra, corners with four equivalent Mg(1)Cl2O3 trigonal bipyramids, and edges with two equivalent Nb(1)O6 octahedra. La(1) is bonded to two equivalent O(1), two equivalent O(3), two equivalent O(5), two equivalent O(6), and four equivalent O(7) atoms to form distorted LaO12 cuboctahedra that share corners with four equivalent La(1)O12 cuboctahedra, corners with two equivalent Mg(1)Cl2O3 trigonal bipyramids, faces with four equivalent La(1)O12 cuboctahedra, and faces with four equivalent Nb(1)O6 octahedra. There are two inequivalent Nb sites. In the first Nb site, Nb(1) is bonded to one O(2), one O(7), two equivalent O(3), and two equivalent O(6) atoms to form NbO6 octahedra that share corners with four equivalent Nb(1)O6 octahedra, edges with two equivalent Mg(1)Cl2O3 trigonal bipyramids, and faces with four equivalent La(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 6-18°. In the second Nb site, Nb(2) is bonded in a 6-coordinate geometry to one O(4), one O(7), two equivalent O(1), and two equivalent O(5) 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 seven 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 distorted corner-sharing OLa2Nb2 trigonal pyramids. In the second O site, O(2) is bonded in a square co-planar geometry to two equivalent Mg(1), one Nb(1), and one Cu(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one 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 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(2) atoms. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Nb(1) atoms. In the seventh O site, O(7) is bonded in a distorted linear geometry to four equivalent La(1), one Nb(1), and one Nb(2) atom. Cl(1) is bonded in a 6-coordinate geometry to two equivalent Mg(1) and four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaMgNb2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.074
_cell_length_b   4.034
_cell_length_c   11.852
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   89.985
_symmetry_Int_Tables_number   1
_cell_volume   194.807
_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  0.000  0.000  0.012  1.0
  Mg  Mg1  1  0.000  0.500  0.642  1.0
  Nb  Nb2  1  0.500  0.500  0.828  1.0
  Nb  Nb3  1  0.500  0.500  0.186  1.0
  Cu  Cu4  1  0.500  0.500  0.492  1.0
  Cl  Cl5  1  0.000  1.000  0.523  1.0
  O  O6  1  1.000  0.500  0.144  1.0
  O  O7  1  0.500  0.500  0.657  1.0
  O  O8  1  1.000  0.500  0.819  1.0
  O  O9  1  0.500  0.500  0.338  1.0
  O  O10  1  0.500  0.000  0.147  1.0
  O  O11  1  0.500  0.000  0.856  1.0
  O  O12  1  0.500  0.500  0.996  1.0
[/CIF]
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