The compound described by LiTa2CuO6 is pyrite-derived structured and crystallizes in the trigonal R3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. In the second Ta site, Ta(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. Cu(1) is bonded in a distorted trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ta(1), one Ta(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ta(1), and one Ta(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTa2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.589
_cell_length_b   5.589
_cell_length_c   5.589
_cell_angle_alpha   55.795
_cell_angle_beta   55.795
_cell_angle_gamma   55.795
_symmetry_Int_Tables_number   1
_cell_volume   111.381
_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
  Li  Li0  1  0.208  0.208  0.208  1.0
  Ta  Ta1  1  0.498  0.498  0.498  1.0
  Ta  Ta2  1  0.993  0.993  0.993  1.0
  Cu  Cu3  1  0.735  0.735  0.735  1.0
  O  O4  1  0.138  0.365  0.765  1.0
  O  O5  1  0.365  0.765  0.138  1.0
  O  O6  1  0.765  0.138  0.365  1.0
  O  O7  1  0.626  0.255  0.877  1.0
  O  O8  1  0.255  0.877  0.626  1.0
  O  O9  1  0.877  0.626  0.255  1.0
[/CIF]
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The compound described by LiTa2CuO6 is pyrite-derived structured and crystallizes in the trigonal R3 space group. Li(1) is bonded in a 6-coordinate geometry to three equivalent O(1) and three equivalent O(2) atoms. There are two inequivalent Ta sites. In the first Ta site, Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. In the second Ta site, Ta(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 35-39°. Cu(1) is bonded in a distorted trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Ta(1), one Ta(2), and one Cu(1) atom to form a mixture of distorted edge and corner-sharing OLiTa2Cu tetrahedra. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Li(1), one Ta(1), and one Ta(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTa2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.589
_cell_length_b   5.589
_cell_length_c   5.589
_cell_angle_alpha   55.795
_cell_angle_beta   55.795
_cell_angle_gamma   55.795
_symmetry_Int_Tables_number   1
_cell_volume   111.381
_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
  Li  Li0  1  0.208  0.208  0.208  1.0
  Ta  Ta1  1  0.498  0.498  0.498  1.0
  Ta  Ta2  1  0.993  0.993  0.993  1.0
  Cu  Cu3  1  0.735  0.735  0.735  1.0
  O  O4  1  0.138  0.365  0.765  1.0
  O  O5  1  0.365  0.765  0.138  1.0
  O  O6  1  0.765  0.138  0.365  1.0
  O  O7  1  0.626  0.255  0.877  1.0
  O  O8  1  0.255  0.877  0.626  1.0
  O  O9  1  0.877  0.626  0.255  1.0
[/CIF]
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