The material described by LiTaO3 crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to 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 tetrahedra. is represented by the CIF card [CIF]
data_LiTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.445
_cell_length_b   5.445
_cell_length_c   3.943
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.870
_cell_formula_units_Z   2
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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.684  0.184  0.000  1.0
  O  O6  1  0.184  0.316  0.000  1.0
  O  O7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.816  0.684  0.000  1.0
  O  O9  1  0.316  0.816  0.000  1.0
[/CIF]
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The material described by LiTaO3 crystallizes in the tetragonal P4/mbm space group. Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. Ta(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form corner-sharing TaO6 octahedra. The corner-sharing octahedral tilt angles range from 0-30°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a linear geometry to 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 tetrahedra. is represented by the CIF card [CIF]
data_LiTaO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.445
_cell_length_b   5.445
_cell_length_c   3.943
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   116.870
_cell_formula_units_Z   2
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  0.000  0.500  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Ta  Ta2  1  0.000  0.000  0.000  1.0
  Ta  Ta3  1  0.500  0.500  0.000  1.0
  O  O4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.684  0.184  0.000  1.0
  O  O6  1  0.184  0.316  0.000  1.0
  O  O7  1  0.500  0.500  0.500  1.0
  O  O8  1  0.816  0.684  0.000  1.0
  O  O9  1  0.316  0.816  0.000  1.0
[/CIF]
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