The structure described by Fe2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3mc space group. Mo(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O4 trigonal pyramids,  an edgeedge with one Fe(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4) and three equivalent O(2) atoms to form FeO4 trigonal pyramids that share corners with three equivalent Fe(2)O6 octahedra and corners with nine equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, corners with three equivalent Fe(1)O4 trigonal pyramids, and edges with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to three equivalent Mo(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.313
_cell_length_b   6.313
_cell_length_c   9.424
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   325.282
_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
  Fe  Fe0  1  0.333  0.667  0.917  1.0
  Fe  Fe1  1  0.667  0.333  0.417  1.0
  Fe  Fe2  1  0.333  0.667  0.541  1.0
  Fe  Fe3  1  0.667  0.333  0.041  1.0
  Mo  Mo4  1  0.165  0.329  0.246  1.0
  Mo  Mo5  1  0.835  0.165  0.746  1.0
  Mo  Mo6  1  0.329  0.165  0.746  1.0
  Mo  Mo7  1  0.671  0.835  0.246  1.0
  Mo  Mo8  1  0.165  0.835  0.246  1.0
  Mo  Mo9  1  0.835  0.671  0.746  1.0
  O  O10  1  0.825  0.650  0.143  1.0
  O  O11  1  0.175  0.825  0.643  1.0
  O  O12  1  0.650  0.825  0.643  1.0
  O  O13  1  0.350  0.175  0.143  1.0
  O  O14  1  0.825  0.175  0.143  1.0
  O  O15  1  0.175  0.350  0.643  1.0
  O  O16  1  0.512  0.024  0.884  1.0
  O  O17  1  0.488  0.512  0.384  1.0
  O  O18  1  0.024  0.512  0.384  1.0
  O  O19  1  0.976  0.488  0.884  1.0
  O  O20  1  0.000  0.000  0.353  1.0
  O  O21  1  0.000  0.000  0.853  1.0
  O  O22  1  0.333  0.667  0.122  1.0
  O  O23  1  0.512  0.488  0.884  1.0
  O  O24  1  0.488  0.976  0.384  1.0
  O  O25  1  0.667  0.333  0.622  1.0
[/CIF]
.
The structure described by Fe2Mo3O8 is beta indium sulfide-derived structured and crystallizes in the hexagonal P6_3mc space group. Mo(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form MoO6 octahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O4 trigonal pyramids,  an edgeedge with one Fe(2)O6 octahedra, and edges with four equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(4) and three equivalent O(2) atoms to form FeO4 trigonal pyramids that share corners with three equivalent Fe(2)O6 octahedra and corners with nine equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 50-64°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O6 octahedra, corners with three equivalent Fe(1)O4 trigonal pyramids, and edges with three equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles are 50°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to two equivalent Mo(1) and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mo(1), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to three equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a distorted trigonal pyramidal geometry to three equivalent Mo(1) and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Fe2Mo3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.313
_cell_length_b   6.313
_cell_length_c   9.424
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   325.282
_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
  Fe  Fe0  1  0.333  0.667  0.917  1.0
  Fe  Fe1  1  0.667  0.333  0.417  1.0
  Fe  Fe2  1  0.333  0.667  0.541  1.0
  Fe  Fe3  1  0.667  0.333  0.041  1.0
  Mo  Mo4  1  0.165  0.329  0.246  1.0
  Mo  Mo5  1  0.835  0.165  0.746  1.0
  Mo  Mo6  1  0.329  0.165  0.746  1.0
  Mo  Mo7  1  0.671  0.835  0.246  1.0
  Mo  Mo8  1  0.165  0.835  0.246  1.0
  Mo  Mo9  1  0.835  0.671  0.746  1.0
  O  O10  1  0.825  0.650  0.143  1.0
  O  O11  1  0.175  0.825  0.643  1.0
  O  O12  1  0.650  0.825  0.643  1.0
  O  O13  1  0.350  0.175  0.143  1.0
  O  O14  1  0.825  0.175  0.143  1.0
  O  O15  1  0.175  0.350  0.643  1.0
  O  O16  1  0.512  0.024  0.884  1.0
  O  O17  1  0.488  0.512  0.384  1.0
  O  O18  1  0.024  0.512  0.384  1.0
  O  O19  1  0.976  0.488  0.884  1.0
  O  O20  1  0.000  0.000  0.353  1.0
  O  O21  1  0.000  0.000  0.853  1.0
  O  O22  1  0.333  0.667  0.122  1.0
  O  O23  1  0.512  0.488  0.884  1.0
  O  O24  1  0.488  0.976  0.384  1.0
  O  O25  1  0.667  0.333  0.622  1.0
[/CIF]
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