The material described by KMo5O13 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(6), and four equivalent O(2) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Mo site, Mo(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 23-47°. In the third Mo site, Mo(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 33-51°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Mo(3) atoms. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one Mo(2) atom. In the fifth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(1) and two equivalent Mo(2) atoms. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Mo(2), and one Mo(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMo5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.711
_cell_length_b   5.711
_cell_length_c   16.949
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.730
_symmetry_Int_Tables_number   1
_cell_volume   529.460
_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
  K  K0  1  0.139  0.861  0.750  1.0
  K  K1  1  0.861  0.139  0.250  1.0
  Mo  Mo2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  Mo  Mo4  1  0.228  0.772  0.137  1.0
  Mo  Mo5  1  0.772  0.228  0.637  1.0
  Mo  Mo6  1  0.772  0.228  0.863  1.0
  Mo  Mo7  1  0.228  0.772  0.363  1.0
  Mo  Mo8  1  0.382  0.618  0.928  1.0
  Mo  Mo9  1  0.618  0.382  0.428  1.0
  Mo  Mo10  1  0.618  0.382  0.072  1.0
  Mo  Mo11  1  0.382  0.618  0.572  1.0
  O  O12  1  0.185  0.815  0.250  1.0
  O  O13  1  0.815  0.185  0.750  1.0
  O  O14  1  0.508  0.909  0.870  1.0
  O  O15  1  0.492  0.091  0.370  1.0
  O  O16  1  0.909  0.508  0.130  1.0
  O  O17  1  0.091  0.492  0.630  1.0
  O  O18  1  0.492  0.091  0.130  1.0
  O  O19  1  0.508  0.909  0.630  1.0
  O  O20  1  0.091  0.492  0.870  1.0
  O  O21  1  0.909  0.508  0.370  1.0
  O  O22  1  0.692  0.692  0.000  1.0
  O  O23  1  0.308  0.308  0.500  1.0
  O  O24  1  0.308  0.308  0.000  1.0
  O  O25  1  0.692  0.692  0.500  1.0
  O  O26  1  0.224  0.776  0.010  1.0
  O  O27  1  0.776  0.224  0.510  1.0
  O  O28  1  0.776  0.224  0.990  1.0
  O  O29  1  0.224  0.776  0.490  1.0
  O  O30  1  0.573  0.427  0.862  1.0
  O  O31  1  0.427  0.573  0.362  1.0
  O  O32  1  0.427  0.573  0.138  1.0
  O  O33  1  0.573  0.427  0.638  1.0
  O  O34  1  0.008  0.992  0.111  1.0
  O  O35  1  0.992  0.008  0.611  1.0
  O  O36  1  0.992  0.008  0.889  1.0
  O  O37  1  0.008  0.992  0.389  1.0
[/CIF]
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The material described by KMo5O13 crystallizes in the orthorhombic Cmcm space group. K(1) is bonded in a 7-coordinate geometry to one O(1), two equivalent O(6), and four equivalent O(2) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(6) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 49-51°. In the second Mo site, Mo(2) is bonded to one O(1), one O(4), one O(5), one O(6), and two equivalent O(2) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 23-47°. In the third Mo site, Mo(3) is bonded to one O(4), one O(5), two equivalent O(2), and two equivalent O(3) atoms to form a mixture of corner and edge-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 33-51°. There are six inequivalent O sites. In the first O site, O(3) is bonded in a trigonal planar geometry to one Mo(1) and two equivalent Mo(3) atoms. In the second O site, O(4) is bonded in a distorted trigonal planar geometry to one Mo(1), one Mo(2), and one Mo(3) atom. In the third O site, O(5) is bonded in a bent 150 degrees geometry to one Mo(2) and one Mo(3) atom. In the fourth O site, O(6) is bonded in a 3-coordinate geometry to one K(1), one Mo(1), and one Mo(2) atom. In the fifth O site, O(1) is bonded in a distorted bent 150 degrees geometry to one K(1) and two equivalent Mo(2) atoms. In the sixth O site, O(2) is bonded in a 3-coordinate geometry to one K(1), one Mo(2), and one Mo(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_KMo5O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.711
_cell_length_b   5.711
_cell_length_c   16.949
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   106.730
_symmetry_Int_Tables_number   1
_cell_volume   529.460
_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
  K  K0  1  0.139  0.861  0.750  1.0
  K  K1  1  0.861  0.139  0.250  1.0
  Mo  Mo2  1  0.000  0.000  0.000  1.0
  Mo  Mo3  1  0.000  0.000  0.500  1.0
  Mo  Mo4  1  0.228  0.772  0.137  1.0
  Mo  Mo5  1  0.772  0.228  0.637  1.0
  Mo  Mo6  1  0.772  0.228  0.863  1.0
  Mo  Mo7  1  0.228  0.772  0.363  1.0
  Mo  Mo8  1  0.382  0.618  0.928  1.0
  Mo  Mo9  1  0.618  0.382  0.428  1.0
  Mo  Mo10  1  0.618  0.382  0.072  1.0
  Mo  Mo11  1  0.382  0.618  0.572  1.0
  O  O12  1  0.185  0.815  0.250  1.0
  O  O13  1  0.815  0.185  0.750  1.0
  O  O14  1  0.508  0.909  0.870  1.0
  O  O15  1  0.492  0.091  0.370  1.0
  O  O16  1  0.909  0.508  0.130  1.0
  O  O17  1  0.091  0.492  0.630  1.0
  O  O18  1  0.492  0.091  0.130  1.0
  O  O19  1  0.508  0.909  0.630  1.0
  O  O20  1  0.091  0.492  0.870  1.0
  O  O21  1  0.909  0.508  0.370  1.0
  O  O22  1  0.692  0.692  0.000  1.0
  O  O23  1  0.308  0.308  0.500  1.0
  O  O24  1  0.308  0.308  0.000  1.0
  O  O25  1  0.692  0.692  0.500  1.0
  O  O26  1  0.224  0.776  0.010  1.0
  O  O27  1  0.776  0.224  0.510  1.0
  O  O28  1  0.776  0.224  0.990  1.0
  O  O29  1  0.224  0.776  0.490  1.0
  O  O30  1  0.573  0.427  0.862  1.0
  O  O31  1  0.427  0.573  0.362  1.0
  O  O32  1  0.427  0.573  0.138  1.0
  O  O33  1  0.573  0.427  0.638  1.0
  O  O34  1  0.008  0.992  0.111  1.0
  O  O35  1  0.992  0.008  0.611  1.0
  O  O36  1  0.992  0.008  0.889  1.0
  O  O37  1  0.008  0.992  0.389  1.0
[/CIF]
.