The structure described by LiMoO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, 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 Mo(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the CIF file [CIF]
data_LiMoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.486
_cell_length_c   4.996
_cell_angle_alpha   81.435
_cell_angle_beta   81.435
_cell_angle_gamma   32.944
_symmetry_Int_Tables_number   1
_cell_volume   80.786
_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  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.247  0.247  0.217  1.0
  Mo  Mo3  1  0.753  0.753  0.783  1.0
  O  O4  1  0.386  0.386  0.859  1.0
  O  O5  1  0.614  0.614  0.141  1.0
  O  O6  1  0.141  0.141  0.629  1.0
  O  O7  1  0.859  0.859  0.371  1.0
[/CIF]
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The structure described by LiMoO2 is Caswellsilverite-like structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, 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 Mo(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-12°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), and three equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), and three equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi3Mo3 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the CIF file [CIF]
data_LiMoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.486
_cell_length_b   5.486
_cell_length_c   4.996
_cell_angle_alpha   81.435
_cell_angle_beta   81.435
_cell_angle_gamma   32.944
_symmetry_Int_Tables_number   1
_cell_volume   80.786
_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  0.500  1.0
  Li  Li1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.247  0.247  0.217  1.0
  Mo  Mo3  1  0.753  0.753  0.783  1.0
  O  O4  1  0.386  0.386  0.859  1.0
  O  O5  1  0.614  0.614  0.141  1.0
  O  O6  1  0.141  0.141  0.629  1.0
  O  O7  1  0.859  0.859  0.371  1.0
[/CIF]
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