The material described by Li(MoO2)2 is Spinel structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Mo(1)O6 octahedra and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mo(2), and two equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing OLiMo3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mo(1), and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(MoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.301
_cell_length_b   6.301
_cell_length_c   6.343
_cell_angle_alpha   60.680
_cell_angle_beta   60.680
_cell_angle_gamma   90.268
_symmetry_Int_Tables_number   1
_cell_volume   181.249
_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  0.869  0.131  0.750  1.0
  Li  Li1  1  0.131  0.869  0.250  1.0
  Mo  Mo2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.500  0.000  0.500  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.714  0.729  0.524  1.0
  O  O7  1  0.263  0.727  0.524  1.0
  O  O8  1  0.286  0.271  0.476  1.0
  O  O9  1  0.729  0.714  0.024  1.0
  O  O10  1  0.737  0.273  0.476  1.0
  O  O11  1  0.727  0.263  0.024  1.0
  O  O12  1  0.271  0.286  0.976  1.0
  O  O13  1  0.273  0.737  0.976  1.0
[/CIF]
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The material described by Li(MoO2)2 is Spinel structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form LiO4 tetrahedra that share corners with six equivalent Mo(1)O6 octahedra and corners with six equivalent Mo(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 58-62°. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mo(1)O6 octahedra, and edges with four equivalent Mo(2)O6 octahedra. In the second Mo site, Mo(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MoO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mo(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Mo(2), and two equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing OLiMo3 trigonal pyramids. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Mo(1), and two equivalent Mo(2) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li(MoO2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.301
_cell_length_b   6.301
_cell_length_c   6.343
_cell_angle_alpha   60.680
_cell_angle_beta   60.680
_cell_angle_gamma   90.268
_symmetry_Int_Tables_number   1
_cell_volume   181.249
_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  0.869  0.131  0.750  1.0
  Li  Li1  1  0.131  0.869  0.250  1.0
  Mo  Mo2  1  0.500  0.500  0.000  1.0
  Mo  Mo3  1  0.500  0.000  0.500  1.0
  Mo  Mo4  1  0.500  0.500  0.500  1.0
  Mo  Mo5  1  0.000  0.500  0.000  1.0
  O  O6  1  0.714  0.729  0.524  1.0
  O  O7  1  0.263  0.727  0.524  1.0
  O  O8  1  0.286  0.271  0.476  1.0
  O  O9  1  0.729  0.714  0.024  1.0
  O  O10  1  0.737  0.273  0.476  1.0
  O  O11  1  0.727  0.263  0.024  1.0
  O  O12  1  0.271  0.286  0.976  1.0
  O  O13  1  0.273  0.737  0.976  1.0
[/CIF]
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