The compound described by NiMoO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. There are five 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 Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Mo(2) and one Ni(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Mo(1) and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Ni(1), and two equivalent Ni(2) atoms. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mo(1), two equivalent Mo(2), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.472
_cell_length_b   6.472
_cell_length_c   7.627
_cell_angle_alpha   72.557
_cell_angle_beta   72.557
_cell_angle_gamma   84.931
_symmetry_Int_Tables_number   1
_cell_volume   290.715
_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
  Ni  Ni0  1  0.314  0.314  0.843  1.0
  Ni  Ni1  1  0.686  0.686  0.157  1.0
  Ni  Ni2  1  0.686  0.314  0.500  1.0
  Ni  Ni3  1  0.314  0.686  0.500  1.0
  Mo  Mo4  1  0.280  0.280  0.363  1.0
  Mo  Mo5  1  0.720  0.720  0.637  1.0
  Mo  Mo6  1  0.720  0.280  0.000  1.0
  Mo  Mo7  1  0.280  0.720  0.000  1.0
  O  O8  1  0.349  0.652  0.762  1.0
  O  O9  1  0.348  0.651  0.238  1.0
  O  O10  1  0.651  0.348  0.238  1.0
  O  O11  1  0.652  0.349  0.762  1.0
  O  O12  1  0.996  0.317  0.920  1.0
  O  O13  1  0.683  0.004  0.080  1.0
  O  O14  1  0.004  0.683  0.080  1.0
  O  O15  1  0.317  0.996  0.920  1.0
  O  O16  1  0.003  0.316  0.423  1.0
  O  O17  1  0.684  0.997  0.577  1.0
  O  O18  1  0.997  0.684  0.577  1.0
  O  O19  1  0.316  0.003  0.423  1.0
  O  O20  1  0.350  0.350  0.562  1.0
  O  O21  1  0.650  0.650  0.438  1.0
  O  O22  1  0.346  0.346  0.088  1.0
  O  O23  1  0.654  0.654  0.912  1.0
[/CIF]
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The compound described by NiMoO4 crystallizes in the monoclinic C2/m space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 6-coordinate geometry to one O(4), one O(5), two equivalent O(1), and two equivalent O(3) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(5) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form edge-sharing NiO6 octahedra. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form edge-sharing NiO6 octahedra. There are five 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 Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a linear geometry to one Mo(2) and one Ni(1) atom. In the third O site, O(3) is bonded in a linear geometry to one Mo(1) and one Ni(2) atom. In the fourth O site, O(4) is bonded in a distorted rectangular see-saw-like geometry to one Mo(1), one Ni(1), and two equivalent Ni(2) atoms. In the fifth O site, O(5) is bonded in a distorted see-saw-like geometry to one Mo(1), two equivalent Mo(2), and one Ni(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_NiMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.472
_cell_length_b   6.472
_cell_length_c   7.627
_cell_angle_alpha   72.557
_cell_angle_beta   72.557
_cell_angle_gamma   84.931
_symmetry_Int_Tables_number   1
_cell_volume   290.715
_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
  Ni  Ni0  1  0.314  0.314  0.843  1.0
  Ni  Ni1  1  0.686  0.686  0.157  1.0
  Ni  Ni2  1  0.686  0.314  0.500  1.0
  Ni  Ni3  1  0.314  0.686  0.500  1.0
  Mo  Mo4  1  0.280  0.280  0.363  1.0
  Mo  Mo5  1  0.720  0.720  0.637  1.0
  Mo  Mo6  1  0.720  0.280  0.000  1.0
  Mo  Mo7  1  0.280  0.720  0.000  1.0
  O  O8  1  0.349  0.652  0.762  1.0
  O  O9  1  0.348  0.651  0.238  1.0
  O  O10  1  0.651  0.348  0.238  1.0
  O  O11  1  0.652  0.349  0.762  1.0
  O  O12  1  0.996  0.317  0.920  1.0
  O  O13  1  0.683  0.004  0.080  1.0
  O  O14  1  0.004  0.683  0.080  1.0
  O  O15  1  0.317  0.996  0.920  1.0
  O  O16  1  0.003  0.316  0.423  1.0
  O  O17  1  0.684  0.997  0.577  1.0
  O  O18  1  0.997  0.684  0.577  1.0
  O  O19  1  0.316  0.003  0.423  1.0
  O  O20  1  0.350  0.350  0.562  1.0
  O  O21  1  0.650  0.650  0.438  1.0
  O  O22  1  0.346  0.346  0.088  1.0
  O  O23  1  0.654  0.654  0.912  1.0
[/CIF]
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