The structure described by Ca2Ta3CuO10Br crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), and four equivalent O(3) atoms. Cu(1) is bonded in a distorted linear geometry to two equivalent O(4) and four equivalent Br(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ta(2) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Ta(2) and one Cu(1) atom. 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_Ca2Ta3CuBrO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   3.943
_cell_length_c   15.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.468
_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
  Ca  Ca0  1  0.500  0.500  0.855  1.0
  Ca  Ca1  1  0.500  0.500  0.145  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.732  1.0
  Ta  Ta4  1  0.000  0.000  0.268  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Br  Br6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.000  0.000  0.875  1.0
  O  O10  1  0.000  0.000  0.125  1.0
  O  O11  1  0.500  0.000  0.759  1.0
  O  O12  1  0.000  0.500  0.759  1.0
  O  O13  1  0.500  0.000  0.241  1.0
  O  O14  1  0.000  0.500  0.241  1.0
  O  O15  1  0.000  0.000  0.618  1.0
  O  O16  1  0.000  0.000  0.382  1.0
[/CIF]
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The structure described by Ca2Ta3CuO10Br crystallizes in the tetragonal P4/mmm space group. Ca(1) is bonded in a 12-coordinate geometry to four equivalent O(1), four equivalent O(2), and four equivalent O(3) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedra are not tilted. In the second Ta site, Ta(2) is bonded in a 6-coordinate geometry to one O(2), one O(4), and four equivalent O(3) atoms. Cu(1) is bonded in a distorted linear geometry to two equivalent O(4) and four equivalent Br(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to four equivalent Ca(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to four equivalent Ca(1), one Ta(1), and one Ta(2) atom. In the third O site, O(3) is bonded in a distorted see-saw-like geometry to two equivalent Ca(1) and two equivalent Ta(2) atoms. In the fourth O site, O(4) is bonded in a linear geometry to one Ta(2) and one Cu(1) atom. 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_Ca2Ta3CuBrO10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.943
_cell_length_b   3.943
_cell_length_c   15.786
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   245.468
_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
  Ca  Ca0  1  0.500  0.500  0.855  1.0
  Ca  Ca1  1  0.500  0.500  0.145  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.732  1.0
  Ta  Ta4  1  0.000  0.000  0.268  1.0
  Cu  Cu5  1  0.000  0.000  0.500  1.0
  Br  Br6  1  0.500  0.500  0.500  1.0
  O  O7  1  0.500  0.000  0.000  1.0
  O  O8  1  0.000  0.500  0.000  1.0
  O  O9  1  0.000  0.000  0.875  1.0
  O  O10  1  0.000  0.000  0.125  1.0
  O  O11  1  0.500  0.000  0.759  1.0
  O  O12  1  0.000  0.500  0.759  1.0
  O  O13  1  0.500  0.000  0.241  1.0
  O  O14  1  0.000  0.500  0.241  1.0
  O  O15  1  0.000  0.000  0.618  1.0
  O  O16  1  0.000  0.000  0.382  1.0
[/CIF]
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