The structure described by Li3TaO4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the third Li site, Li(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share  a cornercorner with one O(2)Li4Ta2 octahedra,  a cornercorner with one O(4)Li5Ta octahedra, corners with four equivalent O(3)Li5Ta octahedra, edges with two equivalent O(1)Li4Ta2 octahedra, edges with two equivalent O(3)Li5Ta octahedra, edges with four equivalent O(2)Li4Ta2 octahedra, and edges with four equivalent O(4)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the second O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share  a cornercorner with one O(1)Li4Ta2 octahedra,  a cornercorner with one O(3)Li5Ta octahedra, corners with four equivalent O(4)Li5Ta octahedra, edges with two equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(4)Li5Ta octahedra, edges with four equivalent O(1)Li4Ta2 octahedra, and edges with four equivalent O(3)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ta(1) atom to form OLi5Ta octahedra that share  a cornercorner with one O(2)Li4Ta2 octahedra,  a cornercorner with one O(4)Li5Ta octahedra, corners with four equivalent O(1)Li4Ta2 octahedra, edges with two equivalent O(1)Li4Ta2 octahedra, edges with two equivalent O(3)Li5Ta octahedra, edges with four equivalent O(2)Li4Ta2 octahedra, and edges with four equivalent O(4)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Ta(1) atom to form OLi5Ta octahedra that share  a cornercorner with one O(1)Li4Ta2 octahedra,  a cornercorner with one O(3)Li5Ta octahedra, corners with four equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(4)Li5Ta octahedra, edges with four equivalent O(1)Li4Ta2 octahedra, and edges with four equivalent O(3)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 1-18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   5.990
_cell_length_c   9.277
_cell_angle_alpha   71.222
_cell_angle_beta   71.222
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   296.322
_cell_formula_units_Z   4
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  0.304  0.057  0.637  1.0
  Li  Li1  1  0.696  0.943  0.363  1.0
  Li  Li2  1  0.057  0.304  0.137  1.0
  Li  Li3  1  0.943  0.696  0.863  1.0
  Li  Li4  1  0.432  0.196  0.886  1.0
  Li  Li5  1  0.804  0.568  0.614  1.0
  Li  Li6  1  0.568  0.804  0.114  1.0
  Li  Li7  1  0.196  0.432  0.386  1.0
  Li  Li8  1  0.645  0.437  0.375  1.0
  Li  Li9  1  0.563  0.355  0.125  1.0
  Li  Li10  1  0.355  0.563  0.625  1.0
  Li  Li11  1  0.437  0.645  0.875  1.0
  Ta  Ta12  1  0.938  0.222  0.875  1.0
  Ta  Ta13  1  0.778  0.062  0.625  1.0
  Ta  Ta14  1  0.062  0.778  0.125  1.0
  Ta  Ta15  1  0.222  0.938  0.375  1.0
  O  O16  1  0.052  0.832  0.613  1.0
  O  O17  1  0.832  0.052  0.113  1.0
  O  O18  1  0.168  0.948  0.887  1.0
  O  O19  1  0.948  0.168  0.387  1.0
  O  O20  1  0.290  0.043  0.137  1.0
  O  O21  1  0.957  0.710  0.363  1.0
  O  O22  1  0.710  0.957  0.863  1.0
  O  O23  1  0.043  0.290  0.637  1.0
  O  O24  1  0.575  0.303  0.619  1.0
  O  O25  1  0.697  0.425  0.881  1.0
  O  O26  1  0.425  0.697  0.381  1.0
  O  O27  1  0.303  0.575  0.119  1.0
  O  O28  1  0.820  0.569  0.132  1.0
  O  O29  1  0.431  0.180  0.368  1.0
  O  O30  1  0.180  0.431  0.868  1.0
  O  O31  1  0.569  0.820  0.632  1.0
[/CIF]
.
The structure described by Li3TaO4 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-12°. In the second Li site, Li(2) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ta(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ta(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the third Li site, Li(3) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Ta(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-12°. Ta(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form TaO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Li(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ta(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-14°. There are four inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share  a cornercorner with one O(2)Li4Ta2 octahedra,  a cornercorner with one O(4)Li5Ta octahedra, corners with four equivalent O(3)Li5Ta octahedra, edges with two equivalent O(1)Li4Ta2 octahedra, edges with two equivalent O(3)Li5Ta octahedra, edges with four equivalent O(2)Li4Ta2 octahedra, and edges with four equivalent O(4)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-17°. In the second O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), and two equivalent Ta(1) atoms to form OLi4Ta2 octahedra that share  a cornercorner with one O(1)Li4Ta2 octahedra,  a cornercorner with one O(3)Li5Ta octahedra, corners with four equivalent O(4)Li5Ta octahedra, edges with two equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(4)Li5Ta octahedra, edges with four equivalent O(1)Li4Ta2 octahedra, and edges with four equivalent O(3)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 1-17°. In the third O site, O(3) is bonded to one Li(1), two equivalent Li(2), two equivalent Li(3), and one Ta(1) atom to form OLi5Ta octahedra that share  a cornercorner with one O(2)Li4Ta2 octahedra,  a cornercorner with one O(4)Li5Ta octahedra, corners with four equivalent O(1)Li4Ta2 octahedra, edges with two equivalent O(1)Li4Ta2 octahedra, edges with two equivalent O(3)Li5Ta octahedra, edges with four equivalent O(2)Li4Ta2 octahedra, and edges with four equivalent O(4)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 3-18°. In the fourth O site, O(4) is bonded to one Li(2), two equivalent Li(1), two equivalent Li(3), and one Ta(1) atom to form OLi5Ta octahedra that share  a cornercorner with one O(1)Li4Ta2 octahedra,  a cornercorner with one O(3)Li5Ta octahedra, corners with four equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(2)Li4Ta2 octahedra, edges with two equivalent O(4)Li5Ta octahedra, edges with four equivalent O(1)Li4Ta2 octahedra, and edges with four equivalent O(3)Li5Ta octahedra. The corner-sharing octahedral tilt angles range from 1-18°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3TaO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.990
_cell_length_b   5.990
_cell_length_c   9.277
_cell_angle_alpha   71.222
_cell_angle_beta   71.222
_cell_angle_gamma   90.038
_symmetry_Int_Tables_number   1
_cell_volume   296.322
_cell_formula_units_Z   4
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  0.304  0.057  0.637  1.0
  Li  Li1  1  0.696  0.943  0.363  1.0
  Li  Li2  1  0.057  0.304  0.137  1.0
  Li  Li3  1  0.943  0.696  0.863  1.0
  Li  Li4  1  0.432  0.196  0.886  1.0
  Li  Li5  1  0.804  0.568  0.614  1.0
  Li  Li6  1  0.568  0.804  0.114  1.0
  Li  Li7  1  0.196  0.432  0.386  1.0
  Li  Li8  1  0.645  0.437  0.375  1.0
  Li  Li9  1  0.563  0.355  0.125  1.0
  Li  Li10  1  0.355  0.563  0.625  1.0
  Li  Li11  1  0.437  0.645  0.875  1.0
  Ta  Ta12  1  0.938  0.222  0.875  1.0
  Ta  Ta13  1  0.778  0.062  0.625  1.0
  Ta  Ta14  1  0.062  0.778  0.125  1.0
  Ta  Ta15  1  0.222  0.938  0.375  1.0
  O  O16  1  0.052  0.832  0.613  1.0
  O  O17  1  0.832  0.052  0.113  1.0
  O  O18  1  0.168  0.948  0.887  1.0
  O  O19  1  0.948  0.168  0.387  1.0
  O  O20  1  0.290  0.043  0.137  1.0
  O  O21  1  0.957  0.710  0.363  1.0
  O  O22  1  0.710  0.957  0.863  1.0
  O  O23  1  0.043  0.290  0.637  1.0
  O  O24  1  0.575  0.303  0.619  1.0
  O  O25  1  0.697  0.425  0.881  1.0
  O  O26  1  0.425  0.697  0.381  1.0
  O  O27  1  0.303  0.575  0.119  1.0
  O  O28  1  0.820  0.569  0.132  1.0
  O  O29  1  0.431  0.180  0.368  1.0
  O  O30  1  0.180  0.431  0.868  1.0
  O  O31  1  0.569  0.820  0.632  1.0
[/CIF]
.