The crystal structure described by LiTaO3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O4 tetrahedra, and edges with two equivalent Ta(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. Ta(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form TaO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Ta(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-78°. 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 in a 3-coordinate geometry to two equivalent Li(1) and one Ta(1) atom. is represented by the CIF card [CIF]
data_LiTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.928
_cell_length_b   6.414
_cell_length_c   8.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.204
_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  0.462  0.687  0.250  1.0
  Ta  Ta5  1  0.038  0.187  0.250  1.0
  Ta  Ta6  1  0.538  0.313  0.750  1.0
  Ta  Ta7  1  0.962  0.813  0.750  1.0
  O  O8  1  0.312  0.966  0.250  1.0
  O  O9  1  0.188  0.466  0.250  1.0
  O  O10  1  0.688  0.034  0.750  1.0
  O  O11  1  0.812  0.534  0.750  1.0
  O  O12  1  0.818  0.182  0.080  1.0
  O  O13  1  0.682  0.682  0.420  1.0
  O  O14  1  0.182  0.818  0.580  1.0
  O  O15  1  0.318  0.318  0.920  1.0
  O  O16  1  0.182  0.818  0.920  1.0
  O  O17  1  0.318  0.318  0.580  1.0
  O  O18  1  0.818  0.182  0.420  1.0
  O  O19  1  0.682  0.682  0.080  1.0
[/CIF]
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The crystal structure described by LiTaO3 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, corners with four equivalent Ta(1)O4 tetrahedra, and edges with two equivalent Ta(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 47-48°. Ta(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form TaO4 tetrahedra that share corners with four equivalent Li(1)O6 octahedra, corners with two equivalent Ta(1)O4 tetrahedra, and edges with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 43-78°. 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 in a 3-coordinate geometry to two equivalent Li(1) and one Ta(1) atom. is represented by the CIF card [CIF]
data_LiTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.928
_cell_length_b   6.414
_cell_length_c   8.548
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   270.204
_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  0.462  0.687  0.250  1.0
  Ta  Ta5  1  0.038  0.187  0.250  1.0
  Ta  Ta6  1  0.538  0.313  0.750  1.0
  Ta  Ta7  1  0.962  0.813  0.750  1.0
  O  O8  1  0.312  0.966  0.250  1.0
  O  O9  1  0.188  0.466  0.250  1.0
  O  O10  1  0.688  0.034  0.750  1.0
  O  O11  1  0.812  0.534  0.750  1.0
  O  O12  1  0.818  0.182  0.080  1.0
  O  O13  1  0.682  0.682  0.420  1.0
  O  O14  1  0.182  0.818  0.580  1.0
  O  O15  1  0.318  0.318  0.920  1.0
  O  O16  1  0.182  0.818  0.920  1.0
  O  O17  1  0.318  0.318  0.580  1.0
  O  O18  1  0.818  0.182  0.420  1.0
  O  O19  1  0.682  0.682  0.080  1.0
[/CIF]
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