The material structure described by LiTaO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O6 pentagonal pyramids, and edges with four equivalent Ta(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 54-59°. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TaO6 pentagonal pyramids that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Ta(1)O6 pentagonal pyramids, edges with four equivalent Li(1)O6 octahedra, and edges with two equivalent Ta(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 52-77°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1) and two equivalent Ta(1) atoms to form a mixture of distorted edge and corner-sharing OLi2Ta2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.750
_cell_length_b   5.117
_cell_length_c   8.835
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.731
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Ta  Ta4  1  0.558  0.551  0.250  1.0
  Ta  Ta5  1  0.942  0.051  0.250  1.0
  Ta  Ta6  1  0.442  0.449  0.750  1.0
  Ta  Ta7  1  0.058  0.949  0.750  1.0
  O  O8  1  0.301  0.880  0.250  1.0
  O  O9  1  0.199  0.380  0.250  1.0
  O  O10  1  0.699  0.120  0.750  1.0
  O  O11  1  0.801  0.620  0.750  1.0
  O  O12  1  0.789  0.793  0.106  1.0
  O  O13  1  0.711  0.293  0.394  1.0
  O  O14  1  0.211  0.207  0.606  1.0
  O  O15  1  0.289  0.707  0.894  1.0
  O  O16  1  0.211  0.207  0.894  1.0
  O  O17  1  0.289  0.707  0.606  1.0
  O  O18  1  0.789  0.793  0.394  1.0
  O  O19  1  0.711  0.293  0.106  1.0
[/CIF]
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The material structure described by LiTaO3 is Ilmenite-like structured and crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O6 pentagonal pyramids, and edges with four equivalent Ta(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 54-59°. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted TaO6 pentagonal pyramids that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Ta(1)O6 pentagonal pyramids, edges with four equivalent Li(1)O6 octahedra, and edges with two equivalent Ta(1)O6 pentagonal pyramids. The corner-sharing octahedral tilt angles range from 52-77°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to two equivalent Li(1) and two equivalent Ta(1) atoms. In the second O site, O(2) is bonded to two equivalent Li(1) and two equivalent Ta(1) atoms to form a mixture of distorted edge and corner-sharing OLi2Ta2 trigonal pyramids. is represented by the CIF file [CIF]
data_LiTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.750
_cell_length_b   5.117
_cell_length_c   8.835
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.731
_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  0.000  0.500  0.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Li  Li2  1  0.000  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Ta  Ta4  1  0.558  0.551  0.250  1.0
  Ta  Ta5  1  0.942  0.051  0.250  1.0
  Ta  Ta6  1  0.442  0.449  0.750  1.0
  Ta  Ta7  1  0.058  0.949  0.750  1.0
  O  O8  1  0.301  0.880  0.250  1.0
  O  O9  1  0.199  0.380  0.250  1.0
  O  O10  1  0.699  0.120  0.750  1.0
  O  O11  1  0.801  0.620  0.750  1.0
  O  O12  1  0.789  0.793  0.106  1.0
  O  O13  1  0.711  0.293  0.394  1.0
  O  O14  1  0.211  0.207  0.606  1.0
  O  O15  1  0.289  0.707  0.894  1.0
  O  O16  1  0.211  0.207  0.894  1.0
  O  O17  1  0.289  0.707  0.606  1.0
  O  O18  1  0.789  0.793  0.394  1.0
  O  O19  1  0.711  0.293  0.106  1.0
[/CIF]
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