The material described by KFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted KO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with six equivalent Mo(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Mo(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with three equivalent K(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-71°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with four equivalent Mo(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one K(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_KFe2(MoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   5.883
_cell_length_c   8.561
_cell_angle_alpha   68.592
_cell_angle_beta   68.592
_cell_angle_gamma   61.361
_symmetry_Int_Tables_number   1
_cell_volume   235.429
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Mo  Mo3  1  0.071  0.071  0.744  1.0
  Mo  Mo4  1  0.929  0.929  0.256  1.0
  O  O5  1  0.307  0.307  0.084  1.0
  O  O6  1  0.693  0.693  0.916  1.0
  O  O7  1  0.193  0.715  0.784  1.0
  O  O8  1  0.715  0.193  0.784  1.0
  O  O9  1  0.807  0.285  0.216  1.0
  O  O10  1  0.285  0.807  0.216  1.0
  O  O11  1  0.193  0.193  0.527  1.0
  O  O12  1  0.807  0.807  0.473  1.0
  O  O13  1  0.174  0.174  0.884  1.0
  O  O14  1  0.826  0.826  0.116  1.0
[/CIF]
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The material described by KFe2(MoO5)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form distorted KO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra and corners with six equivalent Mo(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 60°. Mo(1) is bonded to one O(3), one O(4), and two equivalent O(2) atoms to form MoO4 tetrahedra that share corners with three equivalent K(1)O6 octahedra and corners with four equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-71°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form FeO6 octahedra that share corners with two equivalent K(1)O6 octahedra, corners with four equivalent Mo(1)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles are 60°. There are four inequivalent O sites. In the first O site, O(1) is bonded in a water-like geometry to two equivalent Fe(1) atoms. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one K(1), one Mo(1), and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted single-bond geometry to one K(1) and one Mo(1) atom. In the fourth O site, O(4) is bonded in a distorted T-shaped geometry to one Mo(1) and two equivalent Fe(1) atoms. is represented by the CIF file [CIF]
data_KFe2(MoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.883
_cell_length_b   5.883
_cell_length_c   8.561
_cell_angle_alpha   68.592
_cell_angle_beta   68.592
_cell_angle_gamma   61.361
_symmetry_Int_Tables_number   1
_cell_volume   235.429
_cell_formula_units_Z   1
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  0.500  0.500  0.500  1.0
  Fe  Fe1  1  0.000  0.500  0.000  1.0
  Fe  Fe2  1  0.500  0.000  0.000  1.0
  Mo  Mo3  1  0.071  0.071  0.744  1.0
  Mo  Mo4  1  0.929  0.929  0.256  1.0
  O  O5  1  0.307  0.307  0.084  1.0
  O  O6  1  0.693  0.693  0.916  1.0
  O  O7  1  0.193  0.715  0.784  1.0
  O  O8  1  0.715  0.193  0.784  1.0
  O  O9  1  0.807  0.285  0.216  1.0
  O  O10  1  0.285  0.807  0.216  1.0
  O  O11  1  0.193  0.193  0.527  1.0
  O  O12  1  0.807  0.807  0.473  1.0
  O  O13  1  0.174  0.174  0.884  1.0
  O  O14  1  0.826  0.826  0.116  1.0
[/CIF]
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