The material described by LiMoO2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra, corners with eight equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with eight equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.172
_cell_length_b   5.096
_cell_length_c   5.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.011
_symmetry_Int_Tables_number   1
_cell_volume   85.090
_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  0.000  0.500  1.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.000  1.000  1.0
  O  O4  1  1.000  0.830  0.767  1.0
  O  O5  1  0.500  0.670  0.267  1.0
  O  O6  1  0.000  0.170  0.233  1.0
  O  O7  1  0.500  0.330  0.733  1.0
[/CIF]
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The material described by LiMoO2 is High Pressure (4-7GPa) Tellurium-derived structured and crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form LiO6 octahedra that share corners with four equivalent Mo(1)O6 octahedra, corners with eight equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with four equivalent Mo(1)O6 octahedra, and faces with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. Mo(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form MoO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, corners with eight equivalent Mo(1)O6 octahedra, edges with two equivalent Mo(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-49°. There are two inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 6-coordinate geometry to three equivalent Li(1) and three equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMoO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.172
_cell_length_b   5.096
_cell_length_c   5.265
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.011
_symmetry_Int_Tables_number   1
_cell_volume   85.090
_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  0.000  0.500  1.000  1.0
  Li  Li1  1  0.500  0.000  0.500  1.0
  Mo  Mo2  1  0.000  0.500  0.500  1.0
  Mo  Mo3  1  0.500  0.000  1.000  1.0
  O  O4  1  1.000  0.830  0.767  1.0
  O  O5  1  0.500  0.670  0.267  1.0
  O  O6  1  0.000  0.170  0.233  1.0
  O  O7  1  0.500  0.330  0.733  1.0
[/CIF]
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