The material described by LaTa2CuO7Br crystallizes in the tetragonal P4/mmm space group. La(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. Ta(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. Cu(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Br(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Ta(1) and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent La(1) and two equivalent Ta(1) atoms to form a mixture of edge and corner-sharing OLa4Ta2 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a square co-planar geometry to four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaTa2CuBrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.929
_cell_length_b   3.929
_cell_length_c   11.790
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.048
_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  0.500  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.191  1.0
  Ta  Ta2  1  0.000  0.000  0.809  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Br  Br4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.000  0.500  0.156  1.0
  O  O6  1  0.000  0.500  0.844  1.0
  O  O7  1  0.500  0.000  0.156  1.0
  O  O8  1  0.500  0.000  0.844  1.0
  O  O9  1  0.000  0.000  0.344  1.0
  O  O10  1  0.000  0.000  0.656  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by LaTa2CuO7Br crystallizes in the tetragonal P4/mmm space group. La(1) is bonded to four equivalent O(3) and eight equivalent O(1) atoms to form a mixture of face and corner-sharing LaO12 cuboctahedra. Ta(1) is bonded in a 6-coordinate geometry to one O(2), one O(3), and four equivalent O(1) atoms. Cu(1) is bonded in a distorted linear geometry to two equivalent O(2) and four equivalent Br(1) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to two equivalent La(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a linear geometry to one Ta(1) and one Cu(1) atom. In the third O site, O(3) is bonded to four equivalent La(1) and two equivalent Ta(1) atoms to form a mixture of edge and corner-sharing OLa4Ta2 octahedra. The corner-sharing octahedra are not tilted. Br(1) is bonded in a square co-planar geometry to four equivalent Cu(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LaTa2CuBrO7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.929
_cell_length_b   3.929
_cell_length_c   11.790
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   182.048
_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  0.500  0.000  1.0
  Ta  Ta1  1  0.000  0.000  0.191  1.0
  Ta  Ta2  1  0.000  0.000  0.809  1.0
  Cu  Cu3  1  0.000  0.000  0.500  1.0
  Br  Br4  1  0.500  0.500  0.500  1.0
  O  O5  1  0.000  0.500  0.156  1.0
  O  O6  1  0.000  0.500  0.844  1.0
  O  O7  1  0.500  0.000  0.156  1.0
  O  O8  1  0.500  0.000  0.844  1.0
  O  O9  1  0.000  0.000  0.344  1.0
  O  O10  1  0.000  0.000  0.656  1.0
  O  O11  1  0.000  0.000  0.000  1.0
[/CIF]
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