The material structure described by FeMoO4 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(11), one O(5), and one O(8) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-59°. In the second Mo site, Mo(2) is bonded to one O(12), one O(6), one O(7), and one O(9) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-60°. In the third Mo site, Mo(3) is bonded to one O(13), one O(14), one O(2), and one O(3) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-64°. In the fourth Mo site, Mo(4) is bonded to one O(1), one O(15), one O(16), and one O(4) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-62°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(11), one O(14), one O(15), and one O(2) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra, corners with two equivalent Mo(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(13), one O(16), one O(2), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra, corners with two equivalent Mo(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(4), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(2), one O(3), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Mo(4), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted edge-sharing OFe3Mo tetrahedra. In the second O site, O(2) is bonded to one Mo(3), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted edge-sharing OFe3Mo tetrahedra. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(4) and one Fe(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees 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(2) and one Fe(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Mo(2) and one Fe(4) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Mo(1) and one Fe(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mo(2), one Fe(2), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(1), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(1), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mo(2), one Fe(2), and one Fe(4) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Mo(3) and one Fe(2) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Mo(3) and one Fe(1) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Mo(4) and one Fe(1) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Mo(4) and one Fe(2) atom. is represented by the CIF file [CIF]
data_FeMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.897
_cell_length_b   6.895
_cell_length_c   7.076
_cell_angle_alpha   76.867
_cell_angle_beta   77.102
_cell_angle_gamma   84.390
_symmetry_Int_Tables_number   1
_cell_volume   319.022
_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  0.815  0.184  0.500  1.0
  Fe  Fe1  1  0.184  0.815  0.502  1.0
  Fe  Fe2  1  0.797  0.794  0.857  1.0
  Fe  Fe3  1  0.203  0.203  0.145  1.0
  Mo  Mo4  1  0.752  0.245  0.999  1.0
  Mo  Mo5  1  0.246  0.752  0.002  1.0
  Mo  Mo6  1  0.265  0.265  0.604  1.0
  Mo  Mo7  1  0.735  0.737  0.398  1.0
  O  O8  1  0.861  0.861  0.538  1.0
  O  O9  1  0.143  0.144  0.454  1.0
  O  O10  1  0.192  0.190  0.868  1.0
  O  O11  1  0.807  0.812  0.136  1.0
  O  O12  1  0.790  0.497  0.891  1.0
  O  O13  1  0.498  0.787  0.896  1.0
  O  O14  1  0.210  0.501  0.107  1.0
  O  O15  1  0.501  0.212  0.104  1.0
  O  O16  1  0.114  0.807  0.797  1.0
  O  O17  1  0.807  0.111  0.797  1.0
  O  O18  1  0.885  0.195  0.201  1.0
  O  O19  1  0.194  0.885  0.203  1.0
  O  O20  1  0.208  0.519  0.537  1.0
  O  O21  1  0.519  0.209  0.535  1.0
  O  O22  1  0.793  0.481  0.463  1.0
  O  O23  1  0.480  0.794  0.465  1.0
[/CIF]
.
The material structure described by FeMoO4 crystallizes in the triclinic P1 space group. There are four inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one O(10), one O(11), one O(5), and one O(8) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 16-59°. In the second Mo site, Mo(2) is bonded to one O(12), one O(6), one O(7), and one O(9) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 17-60°. In the third Mo site, Mo(3) is bonded to one O(13), one O(14), one O(2), and one O(3) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-64°. In the fourth Mo site, Mo(4) is bonded to one O(1), one O(15), one O(16), and one O(4) atom to form MoO4 tetrahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and corners with two equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 13-62°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(10), one O(11), one O(14), one O(15), and one O(2) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra, corners with two equivalent Mo(4)O4 tetrahedra,  an edgeedge with one Fe(2)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(12), one O(13), one O(16), one O(2), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra, corners with two equivalent Mo(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra,  an edgeedge with one Fe(3)O6 octahedra, and  an edgeedge with one Fe(4)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(4), one O(5), one O(6), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(4)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(2), one O(3), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mo(1)O4 tetrahedra, corners with two equivalent Mo(2)O4 tetrahedra, corners with two equivalent Mo(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Mo(4), one Fe(1), one Fe(2), and one Fe(3) atom to form distorted edge-sharing OFe3Mo tetrahedra. In the second O site, O(2) is bonded to one Mo(3), one Fe(1), one Fe(2), and one Fe(4) atom to form distorted edge-sharing OFe3Mo tetrahedra. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Mo(3) and one Fe(4) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Mo(4) and one Fe(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees 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(2) and one Fe(3) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Mo(2) and one Fe(4) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Mo(1) and one Fe(4) atom. In the ninth O site, O(9) is bonded in a distorted trigonal planar geometry to one Mo(2), one Fe(2), and one Fe(3) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(1), and one Fe(3) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Mo(1), one Fe(1), and one Fe(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Mo(2), one Fe(2), and one Fe(4) atom. In the thirteenth O site, O(13) is bonded in a linear geometry to one Mo(3) and one Fe(2) atom. In the fourteenth O site, O(14) is bonded in a linear geometry to one Mo(3) and one Fe(1) atom. In the fifteenth O site, O(15) is bonded in a linear geometry to one Mo(4) and one Fe(1) atom. In the sixteenth O site, O(16) is bonded in a linear geometry to one Mo(4) and one Fe(2) atom. is represented by the CIF file [CIF]
data_FeMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.897
_cell_length_b   6.895
_cell_length_c   7.076
_cell_angle_alpha   76.867
_cell_angle_beta   77.102
_cell_angle_gamma   84.390
_symmetry_Int_Tables_number   1
_cell_volume   319.022
_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  0.815  0.184  0.500  1.0
  Fe  Fe1  1  0.184  0.815  0.502  1.0
  Fe  Fe2  1  0.797  0.794  0.857  1.0
  Fe  Fe3  1  0.203  0.203  0.145  1.0
  Mo  Mo4  1  0.752  0.245  0.999  1.0
  Mo  Mo5  1  0.246  0.752  0.002  1.0
  Mo  Mo6  1  0.265  0.265  0.604  1.0
  Mo  Mo7  1  0.735  0.737  0.398  1.0
  O  O8  1  0.861  0.861  0.538  1.0
  O  O9  1  0.143  0.144  0.454  1.0
  O  O10  1  0.192  0.190  0.868  1.0
  O  O11  1  0.807  0.812  0.136  1.0
  O  O12  1  0.790  0.497  0.891  1.0
  O  O13  1  0.498  0.787  0.896  1.0
  O  O14  1  0.210  0.501  0.107  1.0
  O  O15  1  0.501  0.212  0.104  1.0
  O  O16  1  0.114  0.807  0.797  1.0
  O  O17  1  0.807  0.111  0.797  1.0
  O  O18  1  0.885  0.195  0.201  1.0
  O  O19  1  0.194  0.885  0.203  1.0
  O  O20  1  0.208  0.519  0.537  1.0
  O  O21  1  0.519  0.209  0.535  1.0
  O  O22  1  0.793  0.481  0.463  1.0
  O  O23  1  0.480  0.794  0.465  1.0
[/CIF]
.