The material described by CsFe(MoO4)2 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CsO12 cuboctahedra that share edges with six equivalent Cs(1)O12 cuboctahedra, edges with six equivalent Mo(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. Mo(1) is bonded to one O(1) and three equivalent O(2) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and edges with three equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Cs(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFe(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.799
_cell_length_b   5.799
_cell_length_c   8.353
_cell_angle_alpha   89.999
_cell_angle_beta   90.005
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   243.238
_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
  Cs  Cs0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.333  0.667  0.208  1.0
  Mo  Mo3  1  0.667  0.333  0.792  1.0
  O  O4  1  0.333  0.667  0.418  1.0
  O  O5  1  0.667  0.333  0.582  1.0
  O  O6  1  0.162  0.838  0.143  1.0
  O  O7  1  0.162  0.323  0.143  1.0
  O  O8  1  0.677  0.838  0.143  1.0
  O  O9  1  0.838  0.162  0.857  1.0
  O  O10  1  0.838  0.677  0.857  1.0
  O  O11  1  0.323  0.162  0.857  1.0
[/CIF]
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The material described by CsFe(MoO4)2 crystallizes in the trigonal P-3m1 space group. Cs(1) is bonded to six equivalent O(1) and six equivalent O(2) atoms to form CsO12 cuboctahedra that share edges with six equivalent Cs(1)O12 cuboctahedra, edges with six equivalent Mo(1)O4 tetrahedra, and faces with two equivalent Fe(1)O6 octahedra. Mo(1) is bonded to one O(1) and three equivalent O(2) atoms to form MoO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra and edges with three equivalent Cs(1)O12 cuboctahedra. The corner-sharing octahedral tilt angles are 19°. Fe(1) is bonded to six equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Mo(1)O4 tetrahedra and faces with two equivalent Cs(1)O12 cuboctahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to three equivalent Cs(1) and one Mo(1) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Cs(1), one Mo(1), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsFe(MoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.799
_cell_length_b   5.799
_cell_length_c   8.353
_cell_angle_alpha   89.999
_cell_angle_beta   90.005
_cell_angle_gamma   119.999
_symmetry_Int_Tables_number   1
_cell_volume   243.238
_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
  Cs  Cs0  1  0.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Mo  Mo2  1  0.333  0.667  0.208  1.0
  Mo  Mo3  1  0.667  0.333  0.792  1.0
  O  O4  1  0.333  0.667  0.418  1.0
  O  O5  1  0.667  0.333  0.582  1.0
  O  O6  1  0.162  0.838  0.143  1.0
  O  O7  1  0.162  0.323  0.143  1.0
  O  O8  1  0.677  0.838  0.143  1.0
  O  O9  1  0.838  0.162  0.857  1.0
  O  O10  1  0.838  0.677  0.857  1.0
  O  O11  1  0.323  0.162  0.857  1.0
[/CIF]
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