The crystal structure described by Li2MoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(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 5-8°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the CIF card [CIF]
data_Li2MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.936
_cell_length_b   5.212
_cell_length_c   4.931
_cell_angle_alpha   71.191
_cell_angle_beta   62.859
_cell_angle_gamma   82.141
_symmetry_Int_Tables_number   1
_cell_volume   106.851
_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  0.808  0.988  0.859  1.0
  Li  Li1  1  0.192  0.012  0.141  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Mo  Mo4  1  0.861  0.497  0.357  1.0
  Mo  Mo5  1  0.139  0.503  0.643  1.0
  O  O6  1  0.144  0.729  0.936  1.0
  O  O7  1  0.856  0.271  0.064  1.0
  O  O8  1  0.494  0.724  0.276  1.0
  O  O9  1  0.177  0.233  0.412  1.0
  O  O10  1  0.823  0.767  0.588  1.0
  O  O11  1  0.506  0.276  0.724  1.0
[/CIF]
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The crystal structure described by Li2MoO3 is Caswellsilverite-like structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Mo(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(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 5-8°. Mo(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted MoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-11°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the second O site, O(2) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Mo(1) atoms to form a mixture of corner and edge-sharing OLi4Mo2 octahedra. The corner-sharing octahedral tilt angles range from 0-12°. is represented by the CIF card [CIF]
data_Li2MoO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.936
_cell_length_b   5.212
_cell_length_c   4.931
_cell_angle_alpha   71.191
_cell_angle_beta   62.859
_cell_angle_gamma   82.141
_symmetry_Int_Tables_number   1
_cell_volume   106.851
_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  0.808  0.988  0.859  1.0
  Li  Li1  1  0.192  0.012  0.141  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  0.500  0.500  0.000  1.0
  Mo  Mo4  1  0.861  0.497  0.357  1.0
  Mo  Mo5  1  0.139  0.503  0.643  1.0
  O  O6  1  0.144  0.729  0.936  1.0
  O  O7  1  0.856  0.271  0.064  1.0
  O  O8  1  0.494  0.724  0.276  1.0
  O  O9  1  0.177  0.233  0.412  1.0
  O  O10  1  0.823  0.767  0.588  1.0
  O  O11  1  0.506  0.276  0.724  1.0
[/CIF]
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