The material described by NiMoO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted MoO6 octahedra that share corners with eight equivalent Ni(1)O6 octahedra and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with eight equivalent Mo(1)O6 octahedra and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mo(1) and one Ni(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_NiMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.558
_cell_length_b   4.865
_cell_length_c   5.659
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.746
_symmetry_Int_Tables_number   1
_cell_volume   125.471
_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
  Ni  Ni0  1  0.500  0.250  0.658  1.0
  Ni  Ni1  1  0.500  0.750  0.342  1.0
  Mo  Mo2  1  0.000  0.250  0.185  1.0
  Mo  Mo3  1  0.000  0.750  0.815  1.0
  O  O4  1  0.741  0.907  0.621  1.0
  O  O5  1  0.259  0.593  0.621  1.0
  O  O6  1  0.259  0.093  0.379  1.0
  O  O7  1  0.741  0.407  0.379  1.0
  O  O8  1  0.777  0.932  0.109  1.0
  O  O9  1  0.223  0.568  0.109  1.0
  O  O10  1  0.223  0.068  0.891  1.0
  O  O11  1  0.777  0.432  0.891  1.0
[/CIF]
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The material described by NiMoO4 is Hydrophilite-derived structured and crystallizes in the monoclinic P2/c space group. Mo(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form distorted MoO6 octahedra that share corners with eight equivalent Ni(1)O6 octahedra and edges with two equivalent Mo(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with eight equivalent Mo(1)O6 octahedra and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 49-58°. There are two inequivalent O sites. In the first O site, O(2) is bonded in a trigonal planar geometry to two equivalent Mo(1) and one Ni(1) atom. In the second O site, O(1) is bonded in a distorted trigonal planar geometry to one Mo(1) and two equivalent Ni(1) atoms. is represented by the CIF file [CIF]
data_NiMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.558
_cell_length_b   4.865
_cell_length_c   5.659
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.746
_symmetry_Int_Tables_number   1
_cell_volume   125.471
_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
  Ni  Ni0  1  0.500  0.250  0.658  1.0
  Ni  Ni1  1  0.500  0.750  0.342  1.0
  Mo  Mo2  1  0.000  0.250  0.185  1.0
  Mo  Mo3  1  0.000  0.750  0.815  1.0
  O  O4  1  0.741  0.907  0.621  1.0
  O  O5  1  0.259  0.593  0.621  1.0
  O  O6  1  0.259  0.093  0.379  1.0
  O  O7  1  0.741  0.407  0.379  1.0
  O  O8  1  0.777  0.932  0.109  1.0
  O  O9  1  0.223  0.568  0.109  1.0
  O  O10  1  0.223  0.068  0.891  1.0
  O  O11  1  0.777  0.432  0.891  1.0
[/CIF]
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