The material structure described by FeMoO4 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form edge-sharing FeO6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing FeO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mo(1), one Mo(2), one Mo(3), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mo(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded to one Mo(1), one Mo(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OFe2Mo2 tetrahedra. In the fourth O site, O(4) is bonded to one Mo(1), one Mo(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OFe2Mo2 tetrahedra. In the fifth O site, O(5) is bonded in a linear geometry to one Mo(1) and one Fe(3) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(1) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Mo(2) and one Fe(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Mo(3) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.770
_cell_length_b   6.769
_cell_length_c   7.806
_cell_angle_alpha   72.550
_cell_angle_beta   72.523
_cell_angle_gamma   84.997
_symmetry_Int_Tables_number   1
_cell_volume   325.480
_cell_formula_units_Z   4
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  0.696  0.303  0.500  1.0
  Fe  Fe1  1  0.306  0.306  0.845  1.0
  Fe  Fe2  1  0.694  0.694  0.155  1.0
  Fe  Fe3  1  0.304  0.696  0.500  1.0
  Mo  Mo4  1  0.713  0.712  0.642  1.0
  Mo  Mo5  1  0.288  0.287  0.358  1.0
  Mo  Mo6  1  0.286  0.714  1.000  1.0
  Mo  Mo7  1  0.713  0.287  1.000  1.0
  O  O8  1  0.650  0.651  0.916  1.0
  O  O9  1  0.349  0.349  0.084  1.0
  O  O10  1  0.350  0.350  0.561  1.0
  O  O11  1  0.650  0.649  0.439  1.0
  O  O12  1  0.640  0.343  0.240  1.0
  O  O13  1  0.343  0.641  0.239  1.0
  O  O14  1  0.359  0.658  0.761  1.0
  O  O15  1  0.658  0.360  0.761  1.0
  O  O16  1  0.984  0.683  0.583  1.0
  O  O17  1  0.683  0.984  0.583  1.0
  O  O18  1  0.016  0.317  0.417  1.0
  O  O19  1  0.317  0.016  0.417  1.0
  O  O20  1  0.318  0.984  0.928  1.0
  O  O21  1  0.984  0.318  0.929  1.0
  O  O22  1  0.016  0.682  0.072  1.0
  O  O23  1  0.682  0.016  0.071  1.0
[/CIF]
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The material structure described by FeMoO4 is Pb(Zr_(1-x)Ti_x)O3-like structured and crystallizes in the monoclinic C2 space group. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(4), and two equivalent O(7) atoms. In the third Mo site, Mo(3) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(3), and two equivalent O(8) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form edge-sharing FeO6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), one O(7), and one O(8) atom to form edge-sharing FeO6 octahedra. In the third Fe site, Fe(3) is bonded to two equivalent O(2), two equivalent O(4), and two equivalent O(5) atoms to form edge-sharing FeO6 octahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted see-saw-like geometry to one Mo(1), one Mo(2), one Mo(3), and one Fe(2) atom. In the second O site, O(2) is bonded in a distorted see-saw-like geometry to one Mo(1), one Fe(1), one Fe(2), and one Fe(3) atom. In the third O site, O(3) is bonded to one Mo(1), one Mo(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OFe2Mo2 tetrahedra. In the fourth O site, O(4) is bonded to one Mo(1), one Mo(2), one Fe(2), and one Fe(3) atom to form a mixture of distorted edge and corner-sharing OFe2Mo2 tetrahedra. In the fifth O site, O(5) is bonded in a linear geometry to one Mo(1) and one Fe(3) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Mo(1) and one Fe(1) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Mo(2) and one Fe(2) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Mo(3) and one Fe(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.770
_cell_length_b   6.769
_cell_length_c   7.806
_cell_angle_alpha   72.550
_cell_angle_beta   72.523
_cell_angle_gamma   84.997
_symmetry_Int_Tables_number   1
_cell_volume   325.480
_cell_formula_units_Z   4
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  0.696  0.303  0.500  1.0
  Fe  Fe1  1  0.306  0.306  0.845  1.0
  Fe  Fe2  1  0.694  0.694  0.155  1.0
  Fe  Fe3  1  0.304  0.696  0.500  1.0
  Mo  Mo4  1  0.713  0.712  0.642  1.0
  Mo  Mo5  1  0.288  0.287  0.358  1.0
  Mo  Mo6  1  0.286  0.714  1.000  1.0
  Mo  Mo7  1  0.713  0.287  1.000  1.0
  O  O8  1  0.650  0.651  0.916  1.0
  O  O9  1  0.349  0.349  0.084  1.0
  O  O10  1  0.350  0.350  0.561  1.0
  O  O11  1  0.650  0.649  0.439  1.0
  O  O12  1  0.640  0.343  0.240  1.0
  O  O13  1  0.343  0.641  0.239  1.0
  O  O14  1  0.359  0.658  0.761  1.0
  O  O15  1  0.658  0.360  0.761  1.0
  O  O16  1  0.984  0.683  0.583  1.0
  O  O17  1  0.683  0.984  0.583  1.0
  O  O18  1  0.016  0.317  0.417  1.0
  O  O19  1  0.317  0.016  0.417  1.0
  O  O20  1  0.318  0.984  0.928  1.0
  O  O21  1  0.984  0.318  0.929  1.0
  O  O22  1  0.016  0.682  0.072  1.0
  O  O23  1  0.682  0.016  0.071  1.0
[/CIF]
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