The material structure described by Li7TaO6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and edges with three equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-66°. In the second Li site, Li(2) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-55°. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with three equivalent Ta(1)O6 octahedra, edges with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Li(2)O4 tetrahedra. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Ta(1) atom to form a mixture of distorted corner and edge-sharing OLi5Ta pentagonal pyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), three equivalent Li(1), and one Ta(1) atom. is represented by the CIF card [CIF]
data_Li7TaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.885
_cell_length_c   5.885
_cell_angle_alpha   56.848
_cell_angle_beta   56.848
_cell_angle_gamma   56.848
_symmetry_Int_Tables_number   1
_cell_volume   133.629
_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  0.122  0.498  0.726  1.0
  Li  Li1  1  0.498  0.726  0.122  1.0
  Li  Li2  1  0.726  0.122  0.498  1.0
  Li  Li3  1  0.931  0.489  0.235  1.0
  Li  Li4  1  0.489  0.235  0.931  1.0
  Li  Li5  1  0.235  0.931  0.489  1.0
  Li  Li6  1  0.655  0.655  0.655  1.0
  Ta  Ta7  1  0.001  0.001  0.001  1.0
  O  O8  1  0.643  0.885  0.231  1.0
  O  O9  1  0.231  0.643  0.885  1.0
  O  O10  1  0.885  0.231  0.643  1.0
  O  O11  1  0.072  0.798  0.375  1.0
  O  O12  1  0.798  0.375  0.072  1.0
  O  O13  1  0.375  0.072  0.798  1.0
[/CIF]
.
The material structure described by Li7TaO6 crystallizes in the trigonal R3 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1) and three equivalent O(2) atoms to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with six equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and edges with three equivalent Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 21-66°. In the second Li site, Li(2) is bonded to one O(2) and three equivalent O(1) atoms to form LiO4 tetrahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Ta(1)O6 octahedra, corners with six equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Ta(1)O6 octahedra, and edges with three equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 26-55°. In the third Li site, Li(3) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with three equivalent Ta(1)O6 octahedra, edges with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Li(2)O4 tetrahedra. Ta(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form TaO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, corners with six equivalent Li(2)O4 tetrahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O4 tetrahedra, and edges with three equivalent Li(2)O4 tetrahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Ta(1) atom to form a mixture of distorted corner and edge-sharing OLi5Ta pentagonal pyramids. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), three equivalent Li(1), and one Ta(1) atom. is represented by the CIF card [CIF]
data_Li7TaO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.885
_cell_length_b   5.885
_cell_length_c   5.885
_cell_angle_alpha   56.848
_cell_angle_beta   56.848
_cell_angle_gamma   56.848
_symmetry_Int_Tables_number   1
_cell_volume   133.629
_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  0.122  0.498  0.726  1.0
  Li  Li1  1  0.498  0.726  0.122  1.0
  Li  Li2  1  0.726  0.122  0.498  1.0
  Li  Li3  1  0.931  0.489  0.235  1.0
  Li  Li4  1  0.489  0.235  0.931  1.0
  Li  Li5  1  0.235  0.931  0.489  1.0
  Li  Li6  1  0.655  0.655  0.655  1.0
  Ta  Ta7  1  0.001  0.001  0.001  1.0
  O  O8  1  0.643  0.885  0.231  1.0
  O  O9  1  0.231  0.643  0.885  1.0
  O  O10  1  0.885  0.231  0.643  1.0
  O  O11  1  0.072  0.798  0.375  1.0
  O  O12  1  0.798  0.375  0.072  1.0
  O  O13  1  0.375  0.072  0.798  1.0
[/CIF]
.