The crystal structure described by LiTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Tl(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Tl(1) is bonded to six equivalent O(1) atoms to form TlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Tl(1)O6 octahedra, edges with four equivalent Tl(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. O(1) is bonded to three equivalent Li(1) and three equivalent Tl(1) atoms to form a mixture of edge and corner-sharing OLi3Tl3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.691
_cell_length_b   5.691
_cell_length_c   5.691
_cell_angle_alpha   131.931
_cell_angle_beta   131.931
_cell_angle_gamma   70.337
_symmetry_Int_Tables_number   1
_cell_volume   99.985
_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  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Tl  Tl2  1  0.000  0.000  0.000  1.0
  Tl  Tl3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.243  0.243  0.000  1.0
  O  O5  1  0.757  0.757  0.000  1.0
  O  O6  1  0.993  0.493  0.500  1.0
  O  O7  1  0.507  0.007  0.500  1.0
[/CIF]
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The crystal structure described by LiTlO2 is Caswellsilverite-like structured and crystallizes in the tetragonal I4_1/amd space group. Li(1) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Tl(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with eight equivalent Tl(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. Tl(1) is bonded to six equivalent O(1) atoms to form TlO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Tl(1)O6 octahedra, edges with four equivalent Tl(1)O6 octahedra, and edges with eight equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. O(1) is bonded to three equivalent Li(1) and three equivalent Tl(1) atoms to form a mixture of edge and corner-sharing OLi3Tl3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiTlO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.691
_cell_length_b   5.691
_cell_length_c   5.691
_cell_angle_alpha   131.931
_cell_angle_beta   131.931
_cell_angle_gamma   70.337
_symmetry_Int_Tables_number   1
_cell_volume   99.985
_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  0.500  0.000  1.0
  Li  Li1  1  0.250  0.750  0.500  1.0
  Tl  Tl2  1  0.000  0.000  0.000  1.0
  Tl  Tl3  1  0.750  0.250  0.500  1.0
  O  O4  1  0.243  0.243  0.000  1.0
  O  O5  1  0.757  0.757  0.000  1.0
  O  O6  1  0.993  0.493  0.500  1.0
  O  O7  1  0.507  0.007  0.500  1.0
[/CIF]
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