The material structure described by Li3TaO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Ta(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share corners with six equivalent O(1)Li4Ta2 octahedra, edges with four equivalent O(1)Li4Ta2 octahedra, and edges with eight equivalent O(2)Li5Ta octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), four equivalent Li(2), and one Ta(1) atom to form OLi5Ta octahedra that share corners with six equivalent O(2)Li5Ta octahedra, edges with four equivalent O(2)Li5Ta octahedra, and edges with eight equivalent O(1)Li4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. is represented by the CIF card [CIF]
data_Li3TaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.247
_cell_length_b   5.247
_cell_length_c   5.247
_cell_angle_alpha   133.650
_cell_angle_beta   133.650
_cell_angle_gamma   67.636
_symmetry_Int_Tables_number   1
_cell_volume   74.336
_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  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.750  0.250  0.500  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.778  0.778  0.000  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.222  0.222  0.000  1.0
[/CIF]
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The material structure described by Li3TaO4 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ta(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Ta(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedra are not tilted. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Ta(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form TaO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Li(2)O6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(2), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share corners with six equivalent O(1)Li4Ta2 octahedra, edges with four equivalent O(1)Li4Ta2 octahedra, and edges with eight equivalent O(2)Li5Ta octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), four equivalent Li(2), and one Ta(1) atom to form OLi5Ta octahedra that share corners with six equivalent O(2)Li5Ta octahedra, edges with four equivalent O(2)Li5Ta octahedra, and edges with eight equivalent O(1)Li4Ta2 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. is represented by the CIF card [CIF]
data_Li3TaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.247
_cell_length_b   5.247
_cell_length_c   5.247
_cell_angle_alpha   133.650
_cell_angle_beta   133.650
_cell_angle_gamma   67.636
_symmetry_Int_Tables_number   1
_cell_volume   74.336
_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  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Li  Li2  1  0.750  0.250  0.500  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.500  0.500  1.0
  O  O5  1  0.778  0.778  0.000  1.0
  O  O6  1  0.500  0.000  0.500  1.0
  O  O7  1  0.222  0.222  0.000  1.0
[/CIF]
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