The material structure described by KMoO4 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(8), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(7), and two equivalent O(1) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(2) and two equivalent Mo(2) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(2), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one K(1), two equivalent K(2), and one Mo(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Mo(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Mo(1) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one K(1) and one K(2) atom. is represented by the CIF card [CIF]
data_KMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.560
_cell_length_b   7.916
_cell_length_c   8.498
_cell_angle_alpha   113.816
_cell_angle_beta   115.843
_cell_angle_gamma   85.733
_symmetry_Int_Tables_number   1
_cell_volume   415.569
_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
  K  K0  1  0.083  0.660  0.888  1.0
  K  K1  1  0.917  0.340  0.112  1.0
  K  K2  1  0.293  0.069  0.812  1.0
  K  K3  1  0.707  0.931  0.188  1.0
  Mo  Mo4  1  0.509  0.521  0.711  1.0
  Mo  Mo5  1  0.491  0.479  0.289  1.0
  Mo  Mo6  1  0.310  0.094  0.385  1.0
  Mo  Mo7  1  0.690  0.906  0.615  1.0
  O  O8  1  0.398  0.357  0.415  1.0
  O  O9  1  0.602  0.643  0.585  1.0
  O  O10  1  0.344  0.906  0.468  1.0
  O  O11  1  0.656  0.094  0.532  1.0
  O  O12  1  0.391  0.304  0.676  1.0
  O  O13  1  0.609  0.696  0.324  1.0
  O  O14  1  0.322  0.990  0.162  1.0
  O  O15  1  0.678  0.010  0.838  1.0
  O  O16  1  0.255  0.442  0.093  1.0
  O  O17  1  0.745  0.558  0.907  1.0
  O  O18  1  0.055  0.115  0.313  1.0
  O  O19  1  0.945  0.885  0.687  1.0
  O  O20  1  0.376  0.695  0.799  1.0
  O  O21  1  0.624  0.305  0.201  1.0
  O  O22  1  0.023  0.733  0.371  1.0
  O  O23  1  0.977  0.267  0.629  1.0
[/CIF]
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The material structure described by KMoO4 crystallizes in the triclinic P-1 space group. There are two inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one O(4), one O(6), one O(7), one O(8), and two equivalent O(5) atoms. In the second K site, K(2) is bonded in a 9-coordinate geometry to one O(2), one O(3), one O(5), one O(6), one O(8), two equivalent O(4), and two equivalent O(7) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a 5-coordinate geometry to one O(3), one O(5), one O(7), and two equivalent O(1) atoms. In the second Mo site, Mo(2) is bonded in a 6-coordinate geometry to one O(1), one O(3), one O(4), one O(6), and two equivalent O(2) atoms. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Mo(2) and two equivalent Mo(1) atoms. In the second O site, O(2) is bonded in a 3-coordinate geometry to one K(2) and two equivalent Mo(2) atoms. In the third O site, O(3) is bonded in a 3-coordinate geometry to one K(2), one Mo(1), and one Mo(2) atom. In the fourth O site, O(4) is bonded in a 1-coordinate geometry to one K(1), two equivalent K(2), and one Mo(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one K(2), two equivalent K(1), and one Mo(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one K(2), and one Mo(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one K(1), two equivalent K(2), and one Mo(1) atom. In the eighth O site, O(8) is bonded in a water-like geometry to one K(1) and one K(2) atom. is represented by the CIF card [CIF]
data_KMoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.560
_cell_length_b   7.916
_cell_length_c   8.498
_cell_angle_alpha   113.816
_cell_angle_beta   115.843
_cell_angle_gamma   85.733
_symmetry_Int_Tables_number   1
_cell_volume   415.569
_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
  K  K0  1  0.083  0.660  0.888  1.0
  K  K1  1  0.917  0.340  0.112  1.0
  K  K2  1  0.293  0.069  0.812  1.0
  K  K3  1  0.707  0.931  0.188  1.0
  Mo  Mo4  1  0.509  0.521  0.711  1.0
  Mo  Mo5  1  0.491  0.479  0.289  1.0
  Mo  Mo6  1  0.310  0.094  0.385  1.0
  Mo  Mo7  1  0.690  0.906  0.615  1.0
  O  O8  1  0.398  0.357  0.415  1.0
  O  O9  1  0.602  0.643  0.585  1.0
  O  O10  1  0.344  0.906  0.468  1.0
  O  O11  1  0.656  0.094  0.532  1.0
  O  O12  1  0.391  0.304  0.676  1.0
  O  O13  1  0.609  0.696  0.324  1.0
  O  O14  1  0.322  0.990  0.162  1.0
  O  O15  1  0.678  0.010  0.838  1.0
  O  O16  1  0.255  0.442  0.093  1.0
  O  O17  1  0.745  0.558  0.907  1.0
  O  O18  1  0.055  0.115  0.313  1.0
  O  O19  1  0.945  0.885  0.687  1.0
  O  O20  1  0.376  0.695  0.799  1.0
  O  O21  1  0.624  0.305  0.201  1.0
  O  O22  1  0.023  0.733  0.371  1.0
  O  O23  1  0.977  0.267  0.629  1.0
[/CIF]
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