The material described by Li4MoO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4 space group. Li(1) is bonded to one O(2) and five equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with twelve equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Li(1) and one Mo(1) atom to form OLi5Mo octahedra that share  a cornercorner with one O(2)Li4Mo2 octahedra, corners with five equivalent O(1)Li5Mo octahedra, edges with three equivalent O(2)Li4Mo2 octahedra, and edges with nine equivalent O(1)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent Mo(1) atoms to form distorted OLi4Mo2 octahedra that share corners with two equivalent O(2)Li4Mo2 octahedra, corners with four equivalent O(1)Li5Mo octahedra, and edges with twelve equivalent O(1)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF file [CIF]
data_Li4MoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.026
_cell_length_b   5.026
_cell_length_c   5.026
_cell_angle_alpha   100.051
_cell_angle_beta   100.051
_cell_angle_gamma   130.613
_symmetry_Int_Tables_number   1
_cell_volume   87.577
_cell_formula_units_Z   1
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  0.815  0.600  0.411  1.0
  Li  Li1  1  0.600  0.189  0.785  1.0
  Li  Li2  1  0.404  0.815  0.215  1.0
  Li  Li3  1  0.189  0.404  0.589  1.0
  Mo  Mo4  1  0.050  0.050  1.000  1.0
  O  O5  1  0.260  0.074  0.363  1.0
  O  O6  1  0.074  0.711  0.814  1.0
  O  O7  1  0.897  0.260  0.186  1.0
  O  O8  1  0.711  0.897  0.637  1.0
  O  O9  1  0.481  0.481  1.000  1.0
[/CIF]
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The material described by Li4MoO5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4 space group. Li(1) is bonded to one O(2) and five equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mo(1)O6 octahedra, corners with five equivalent Li(1)O6 octahedra, edges with three equivalent Mo(1)O6 octahedra, and edges with nine equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-14°. Mo(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form distorted MoO6 octahedra that share corners with two equivalent Mo(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, and edges with twelve equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to five equivalent Li(1) and one Mo(1) atom to form OLi5Mo octahedra that share  a cornercorner with one O(2)Li4Mo2 octahedra, corners with five equivalent O(1)Li5Mo octahedra, edges with three equivalent O(2)Li4Mo2 octahedra, and edges with nine equivalent O(1)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the second O site, O(2) is bonded to four equivalent Li(1) and two equivalent Mo(1) atoms to form distorted OLi4Mo2 octahedra that share corners with two equivalent O(2)Li4Mo2 octahedra, corners with four equivalent O(1)Li5Mo octahedra, and edges with twelve equivalent O(1)Li5Mo octahedra. The corner-sharing octahedral tilt angles range from 0-9°. is represented by the CIF file [CIF]
data_Li4MoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.026
_cell_length_b   5.026
_cell_length_c   5.026
_cell_angle_alpha   100.051
_cell_angle_beta   100.051
_cell_angle_gamma   130.613
_symmetry_Int_Tables_number   1
_cell_volume   87.577
_cell_formula_units_Z   1
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  0.815  0.600  0.411  1.0
  Li  Li1  1  0.600  0.189  0.785  1.0
  Li  Li2  1  0.404  0.815  0.215  1.0
  Li  Li3  1  0.189  0.404  0.589  1.0
  Mo  Mo4  1  0.050  0.050  1.000  1.0
  O  O5  1  0.260  0.074  0.363  1.0
  O  O6  1  0.074  0.711  0.814  1.0
  O  O7  1  0.897  0.260  0.186  1.0
  O  O8  1  0.711  0.897  0.637  1.0
  O  O9  1  0.481  0.481  1.000  1.0
[/CIF]
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