The compound described by MgLaTa2CuO7Cl crystallizes in the tetragonal P4mm space group. Mg(1) is bonded in a 5-coordinate geometry to four equivalent O(1) and one Cl(1) atom. La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(5) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), and four equivalent O(2) atoms. Cu(1) is bonded in a distorted linear geometry to one O(3), one O(4), and four equivalent Cl(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent La(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent La(1) and two equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ta(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 Ta(1), and one Ta(2) atom. Cl(1) is bonded to one Mg(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing ClMgCu4 square pyramids. is represented by the CIF file [CIF]
data_LaMgTa2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.047
_cell_length_b   4.047
_cell_length_c   11.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.059
_symmetry_Int_Tables_number   1
_cell_volume   192.237
_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  0.026  1.0
  Mg  Mg1  1  0.000  0.000  0.705  1.0
  Ta  Ta2  1  0.500  0.500  0.822  1.0
  Ta  Ta3  1  0.500  0.500  0.191  1.0
  Cu  Cu4  1  0.500  0.500  0.501  1.0
  Cl  Cl5  1  1.000  1.000  0.512  1.0
  O  O6  1  0.500  1.000  0.827  1.0
  O  O7  1  0.000  0.500  0.827  1.0
  O  O8  1  0.500  1.000  0.152  1.0
  O  O9  1  1.000  0.500  0.152  1.0
  O  O10  1  0.500  0.500  0.663  1.0
  O  O11  1  0.500  0.500  0.343  1.0
  O  O12  1  0.500  0.500  0.997  1.0
[/CIF]
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The compound described by MgLaTa2CuO7Cl crystallizes in the tetragonal P4mm space group. Mg(1) is bonded in a 5-coordinate geometry to four equivalent O(1) and one Cl(1) atom. La(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(5) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to one O(3), one O(5), and four equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(4), one O(5), and four equivalent O(2) atoms. Cu(1) is bonded in a distorted linear geometry to one O(3), one O(4), and four equivalent Cl(1) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent Mg(1), two equivalent La(1), and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to two equivalent La(1) and two equivalent Ta(2) atoms. In the third O site, O(3) is bonded in a linear geometry to one Ta(1) and one Cu(1) atom. In the fourth O site, O(4) is bonded in a linear geometry to one Ta(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 Ta(1), and one Ta(2) atom. Cl(1) is bonded to one Mg(1) and four equivalent Cu(1) atoms to form a mixture of distorted edge and corner-sharing ClMgCu4 square pyramids. is represented by the CIF file [CIF]
data_LaMgTa2CuClO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.047
_cell_length_b   4.047
_cell_length_c   11.739
_cell_angle_alpha   90.000
_cell_angle_beta   90.001
_cell_angle_gamma   90.059
_symmetry_Int_Tables_number   1
_cell_volume   192.237
_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  0.026  1.0
  Mg  Mg1  1  0.000  0.000  0.705  1.0
  Ta  Ta2  1  0.500  0.500  0.822  1.0
  Ta  Ta3  1  0.500  0.500  0.191  1.0
  Cu  Cu4  1  0.500  0.500  0.501  1.0
  Cl  Cl5  1  1.000  1.000  0.512  1.0
  O  O6  1  0.500  1.000  0.827  1.0
  O  O7  1  0.000  0.500  0.827  1.0
  O  O8  1  0.500  1.000  0.152  1.0
  O  O9  1  1.000  0.500  0.152  1.0
  O  O10  1  0.500  0.500  0.663  1.0
  O  O11  1  0.500  0.500  0.343  1.0
  O  O12  1  0.500  0.500  0.997  1.0
[/CIF]
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