The material described by Li4MoO5 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one O(1), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded in a 8-coordinate geometry to two equivalent Mo(1), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one O(4), one O(5), and two equivalent O(3) atoms. In the fifth Li site, Li(5) is bonded in a 2-coordinate geometry to one O(3), one O(4), and two equivalent O(5) atoms. Mo(1) is bonded in a 1-coordinate geometry to one Li(3), one O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one Li(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), and one Mo(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(5), two equivalent Li(4), and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(4) and one Li(5) atom. In the fifth O site, O(5) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(4), two equivalent Li(5), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Li4MoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.135
_cell_length_b   5.181
_cell_length_c   7.814
_cell_angle_alpha   108.439
_cell_angle_beta   101.822
_cell_angle_gamma   101.384
_symmetry_Int_Tables_number   1
_cell_volume   185.143
_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  0.125  0.508  0.298  1.0
  Li  Li1  1  0.875  0.492  0.702  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Li  Li4  1  0.315  0.500  0.902  1.0
  Li  Li5  1  0.685  0.500  0.098  1.0
  Li  Li6  1  0.696  0.004  0.610  1.0
  Li  Li7  1  0.304  0.996  0.390  1.0
  Mo  Mo8  1  0.110  0.996  0.783  1.0
  Mo  Mo9  1  0.890  0.004  0.217  1.0
  O  O10  1  0.729  0.764  0.845  1.0
  O  O11  1  0.271  0.236  0.155  1.0
  O  O12  1  0.715  0.233  0.336  1.0
  O  O13  1  0.285  0.767  0.664  1.0
  O  O14  1  0.090  0.782  0.042  1.0
  O  O15  1  0.910  0.218  0.958  1.0
  O  O16  1  0.471  0.238  0.751  1.0
  O  O17  1  0.529  0.762  0.249  1.0
  O  O18  1  0.905  0.761  0.427  1.0
  O  O19  1  0.095  0.239  0.573  1.0
[/CIF]
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The material described by Li4MoO5 crystallizes in the triclinic P-1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one O(1), one O(3), and one O(5) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to two equivalent O(2) and two equivalent O(5) atoms. In the third Li site, Li(3) is bonded in a 8-coordinate geometry to two equivalent Mo(1), two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the fourth Li site, Li(4) is bonded in a 2-coordinate geometry to one O(4), one O(5), and two equivalent O(3) atoms. In the fifth Li site, Li(5) is bonded in a 2-coordinate geometry to one O(3), one O(4), and two equivalent O(5) atoms. Mo(1) is bonded in a 1-coordinate geometry to one Li(3), one O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Li(1) and one Li(3) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Li(2), one Li(3), and one Mo(1) atom. In the third O site, O(3) is bonded in a 7-coordinate geometry to one Li(1), one Li(3), one Li(5), two equivalent Li(4), and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(4) and one Li(5) atom. In the fifth O site, O(5) is bonded in a 7-coordinate geometry to one Li(1), one Li(2), one Li(4), two equivalent Li(5), and two equivalent Mo(1) atoms. is represented by the CIF file [CIF]
data_Li4MoO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.135
_cell_length_b   5.181
_cell_length_c   7.814
_cell_angle_alpha   108.439
_cell_angle_beta   101.822
_cell_angle_gamma   101.384
_symmetry_Int_Tables_number   1
_cell_volume   185.143
_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  0.125  0.508  0.298  1.0
  Li  Li1  1  0.875  0.492  0.702  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.500  0.000  0.000  1.0
  Li  Li4  1  0.315  0.500  0.902  1.0
  Li  Li5  1  0.685  0.500  0.098  1.0
  Li  Li6  1  0.696  0.004  0.610  1.0
  Li  Li7  1  0.304  0.996  0.390  1.0
  Mo  Mo8  1  0.110  0.996  0.783  1.0
  Mo  Mo9  1  0.890  0.004  0.217  1.0
  O  O10  1  0.729  0.764  0.845  1.0
  O  O11  1  0.271  0.236  0.155  1.0
  O  O12  1  0.715  0.233  0.336  1.0
  O  O13  1  0.285  0.767  0.664  1.0
  O  O14  1  0.090  0.782  0.042  1.0
  O  O15  1  0.910  0.218  0.958  1.0
  O  O16  1  0.471  0.238  0.751  1.0
  O  O17  1  0.529  0.762  0.249  1.0
  O  O18  1  0.905  0.761  0.427  1.0
  O  O19  1  0.095  0.239  0.573  1.0
[/CIF]
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