The crystal structure described by MgTa2CuO6 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(4) atoms. Ta(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 33-43°. Cu(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Ta(1), and one Cu(1) atom to form distorted corner-sharing OMgTa2Cu tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ta(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_MgTa2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   5.448
_cell_length_c   5.448
_cell_angle_alpha   55.554
_cell_angle_beta   57.223
_cell_angle_gamma   57.227
_symmetry_Int_Tables_number   1
_cell_volume   113.545
_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
  Mg  Mg0  1  0.250  0.195  0.305  1.0
  Ta  Ta1  1  0.995  0.996  0.015  1.0
  Ta  Ta2  1  0.505  0.485  0.504  1.0
  Cu  Cu3  1  0.750  0.787  0.713  1.0
  O  O4  1  0.189  0.829  0.318  1.0
  O  O5  1  0.311  0.182  0.671  1.0
  O  O6  1  0.750  0.387  0.113  1.0
  O  O7  1  0.250  0.590  0.910  1.0
  O  O8  1  0.659  0.834  0.309  1.0
  O  O9  1  0.841  0.191  0.666  1.0
[/CIF]
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The crystal structure described by MgTa2CuO6 crystallizes in the monoclinic C2 space group. Mg(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(4) atoms. Ta(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 33-43°. Cu(1) is bonded in a 5-coordinate geometry to one O(2), two equivalent O(1), and two equivalent O(4) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), two equivalent Ta(1), and one Cu(1) atom to form distorted corner-sharing OMgTa2Cu tetrahedra. In the second O site, O(2) is bonded in a trigonal planar geometry to two equivalent Ta(1) and one Cu(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Mg(1) and two equivalent Ta(1) atoms. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent Ta(1), and one Cu(1) atom. is represented by the CIF file [CIF]
data_MgTa2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.864
_cell_length_b   5.448
_cell_length_c   5.448
_cell_angle_alpha   55.554
_cell_angle_beta   57.223
_cell_angle_gamma   57.227
_symmetry_Int_Tables_number   1
_cell_volume   113.545
_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
  Mg  Mg0  1  0.250  0.195  0.305  1.0
  Ta  Ta1  1  0.995  0.996  0.015  1.0
  Ta  Ta2  1  0.505  0.485  0.504  1.0
  Cu  Cu3  1  0.750  0.787  0.713  1.0
  O  O4  1  0.189  0.829  0.318  1.0
  O  O5  1  0.311  0.182  0.671  1.0
  O  O6  1  0.750  0.387  0.113  1.0
  O  O7  1  0.250  0.590  0.910  1.0
  O  O8  1  0.659  0.834  0.309  1.0
  O  O9  1  0.841  0.191  0.666  1.0
[/CIF]
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