The structure described by LiFe(MoO4)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO5 square pyramids that share corners with two equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 19-45°. In the second Mo site, Mo(2) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form distorted MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 37-64°. Fe(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Li(1) and one Mo(2) atom. is represented by the CIF card [CIF]
data_LiFe(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.868
_cell_length_b   7.262
_cell_length_c   7.488
_cell_angle_alpha   91.015
_cell_angle_beta   110.175
_cell_angle_gamma   105.011
_symmetry_Int_Tables_number   1
_cell_volume   336.206
_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  0.773  0.449  0.252  1.0
  Li  Li1  1  0.227  0.551  0.748  1.0
  Fe  Fe2  1  0.404  0.101  0.319  1.0
  Fe  Fe3  1  0.596  0.899  0.681  1.0
  Mo  Mo4  1  0.822  0.966  0.215  1.0
  Mo  Mo5  1  0.333  0.577  0.287  1.0
  Mo  Mo6  1  0.178  0.034  0.785  1.0
  Mo  Mo7  1  0.667  0.423  0.713  1.0
  O  O8  1  0.575  0.160  0.611  1.0
  O  O9  1  0.242  0.041  0.038  1.0
  O  O10  1  0.719  0.728  0.259  1.0
  O  O11  1  0.889  0.951  0.657  1.0
  O  O12  1  0.425  0.840  0.389  1.0
  O  O13  1  0.689  0.132  0.275  1.0
  O  O14  1  0.519  0.613  0.656  1.0
  O  O15  1  0.906  0.513  0.669  1.0
  O  O16  1  0.253  0.576  0.040  1.0
  O  O17  1  0.481  0.387  0.344  1.0
  O  O18  1  0.758  0.959  0.962  1.0
  O  O19  1  0.094  0.487  0.331  1.0
  O  O20  1  0.111  0.049  0.343  1.0
  O  O21  1  0.281  0.272  0.741  1.0
  O  O22  1  0.747  0.424  0.960  1.0
  O  O23  1  0.311  0.868  0.725  1.0
[/CIF]
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The structure described by LiFe(MoO4)2 crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(3), one O(5), one O(6), one O(7), and one O(8) atom to form distorted LiO5 square pyramids that share corners with two equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra, and  an edgeedge with one Fe(1)O6 octahedra. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 19-45°. In the second Mo site, Mo(2) is bonded to one O(1), one O(6), one O(7), and one O(8) atom to form distorted MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and corners with three equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles range from 37-64°. Fe(1) is bonded to one O(2), one O(4), one O(5), one O(6), and two equivalent O(1) atoms to form FeO6 octahedra that share corners with three equivalent Mo(1)O4 tetrahedra, corners with three equivalent Mo(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Li(1)O5 square pyramid. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(2) and two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Li(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(1) and one Fe(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Mo(1), and one Fe(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Mo(2), and one Fe(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Li(1) and one Mo(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Li(1) and one Mo(2) atom. is represented by the CIF card [CIF]
data_LiFe(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.868
_cell_length_b   7.262
_cell_length_c   7.488
_cell_angle_alpha   91.015
_cell_angle_beta   110.175
_cell_angle_gamma   105.011
_symmetry_Int_Tables_number   1
_cell_volume   336.206
_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  0.773  0.449  0.252  1.0
  Li  Li1  1  0.227  0.551  0.748  1.0
  Fe  Fe2  1  0.404  0.101  0.319  1.0
  Fe  Fe3  1  0.596  0.899  0.681  1.0
  Mo  Mo4  1  0.822  0.966  0.215  1.0
  Mo  Mo5  1  0.333  0.577  0.287  1.0
  Mo  Mo6  1  0.178  0.034  0.785  1.0
  Mo  Mo7  1  0.667  0.423  0.713  1.0
  O  O8  1  0.575  0.160  0.611  1.0
  O  O9  1  0.242  0.041  0.038  1.0
  O  O10  1  0.719  0.728  0.259  1.0
  O  O11  1  0.889  0.951  0.657  1.0
  O  O12  1  0.425  0.840  0.389  1.0
  O  O13  1  0.689  0.132  0.275  1.0
  O  O14  1  0.519  0.613  0.656  1.0
  O  O15  1  0.906  0.513  0.669  1.0
  O  O16  1  0.253  0.576  0.040  1.0
  O  O17  1  0.481  0.387  0.344  1.0
  O  O18  1  0.758  0.959  0.962  1.0
  O  O19  1  0.094  0.487  0.331  1.0
  O  O20  1  0.111  0.049  0.343  1.0
  O  O21  1  0.281  0.272  0.741  1.0
  O  O22  1  0.747  0.424  0.960  1.0
  O  O23  1  0.311  0.868  0.725  1.0
[/CIF]
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