The material described by LiTa2CuO6 is Hydrophilite-derived structured and crystallizes in the trigonal R32 space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. 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 34-36°. Cu(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_LiTa2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.579
_cell_length_b   5.579
_cell_length_c   5.579
_cell_angle_alpha   56.092
_cell_angle_beta   56.092
_cell_angle_gamma   56.092
_symmetry_Int_Tables_number   1
_cell_volume   111.661
_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  0.500  0.500  0.500  1.0
  Ta  Ta1  1  0.249  0.249  0.249  1.0
  Ta  Ta2  1  0.751  0.751  0.751  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.387  0.613  0.000  1.0
  O  O5  1  0.613  0.000  0.387  1.0
  O  O6  1  0.000  0.387  0.613  1.0
  O  O7  1  0.500  0.119  0.881  1.0
  O  O8  1  0.881  0.500  0.119  1.0
  O  O9  1  0.119  0.881  0.500  1.0
[/CIF]
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The material described by LiTa2CuO6 is Hydrophilite-derived structured and crystallizes in the trigonal R32 space group. Li(1) is bonded in a trigonal planar geometry to three equivalent O(2) atoms. 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 34-36°. Cu(1) is bonded in a trigonal planar geometry to three equivalent O(1) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to two equivalent Ta(1) and one Cu(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1) and two equivalent Ta(1) atoms. is represented by the CIF card [CIF]
data_LiTa2CuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.579
_cell_length_b   5.579
_cell_length_c   5.579
_cell_angle_alpha   56.092
_cell_angle_beta   56.092
_cell_angle_gamma   56.092
_symmetry_Int_Tables_number   1
_cell_volume   111.661
_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  0.500  0.500  0.500  1.0
  Ta  Ta1  1  0.249  0.249  0.249  1.0
  Ta  Ta2  1  0.751  0.751  0.751  1.0
  Cu  Cu3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.387  0.613  0.000  1.0
  O  O5  1  0.613  0.000  0.387  1.0
  O  O6  1  0.000  0.387  0.613  1.0
  O  O7  1  0.500  0.119  0.881  1.0
  O  O8  1  0.881  0.500  0.119  1.0
  O  O9  1  0.119  0.881  0.500  1.0
[/CIF]
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