The material structure described by Cs2(MoO3)3SeO3 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 15-coordinate geometry to three equivalent O(1), three equivalent O(2), three equivalent O(3), and six equivalent O(4) atoms. Mo(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. Se(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cs(2), one Mo(1), and one Se(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Cs2Mo3SeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.322
_cell_length_b   7.322
_cell_length_c   12.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   580.042
_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
  Cs  Cs0  1  0.667  0.333  0.233  1.0
  Cs  Cs1  1  0.333  0.667  0.733  1.0
  Cs  Cs2  1  0.667  0.333  0.600  1.0
  Cs  Cs3  1  0.333  0.667  0.100  1.0
  Mo  Mo4  1  0.797  0.661  0.898  1.0
  Mo  Mo5  1  0.661  0.864  0.398  1.0
  Mo  Mo6  1  0.864  0.203  0.898  1.0
  Mo  Mo7  1  0.136  0.797  0.398  1.0
  Mo  Mo8  1  0.339  0.136  0.898  1.0
  Mo  Mo9  1  0.203  0.339  0.398  1.0
  Se  Se10  1  0.000  0.000  0.174  1.0
  Se  Se11  1  0.000  0.000  0.674  1.0
  O  O12  1  0.754  0.871  0.232  1.0
  O  O13  1  0.883  0.754  0.732  1.0
  O  O14  1  0.871  0.117  0.732  1.0
  O  O15  1  0.129  0.883  0.232  1.0
  O  O16  1  0.117  0.246  0.232  1.0
  O  O17  1  0.246  0.129  0.732  1.0
  O  O18  1  0.453  0.911  0.355  1.0
  O  O19  1  0.542  0.453  0.855  1.0
  O  O20  1  0.911  0.458  0.855  1.0
  O  O21  1  0.089  0.542  0.355  1.0
  O  O22  1  0.458  0.547  0.355  1.0
  O  O23  1  0.547  0.089  0.855  1.0
  O  O24  1  0.123  0.872  0.909  1.0
  O  O25  1  0.252  0.123  0.409  1.0
  O  O26  1  0.872  0.748  0.409  1.0
  O  O27  1  0.128  0.252  0.909  1.0
  O  O28  1  0.748  0.877  0.909  1.0
  O  O29  1  0.877  0.128  0.409  1.0
  O  O30  1  0.601  0.800  0.530  1.0
  O  O31  1  0.200  0.399  0.530  1.0
  O  O32  1  0.200  0.800  0.530  1.0
  O  O33  1  0.800  0.200  0.030  1.0
  O  O34  1  0.800  0.601  0.030  1.0
  O  O35  1  0.399  0.200  0.030  1.0
[/CIF]
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The material structure described by Cs2(MoO3)3SeO3 crystallizes in the hexagonal P6_3 space group. There are two inequivalent Cs sites. In the first Cs site, Cs(1) is bonded in a 6-coordinate geometry to three equivalent O(2) and three equivalent O(4) atoms. In the second Cs site, Cs(2) is bonded in a 15-coordinate geometry to three equivalent O(1), three equivalent O(2), three equivalent O(3), and six equivalent O(4) atoms. Mo(1) is bonded to one O(1), one O(4), two equivalent O(2), and two equivalent O(3) atoms to form distorted corner-sharing MoO6 octahedra. The corner-sharing octahedral tilt angles range from 31-44°. Se(1) is bonded in a trigonal non-coplanar geometry to three equivalent O(1) atoms. There are four inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Cs(2), one Mo(1), and one Se(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one Cs(1), one Cs(2), and two equivalent Mo(1) atoms. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Cs(2) and two equivalent Mo(1) atoms. In the fourth O site, O(4) is bonded in a distorted single-bond geometry to one Cs(1), two equivalent Cs(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Cs2Mo3SeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.322
_cell_length_b   7.322
_cell_length_c   12.492
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   580.042
_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
  Cs  Cs0  1  0.667  0.333  0.233  1.0
  Cs  Cs1  1  0.333  0.667  0.733  1.0
  Cs  Cs2  1  0.667  0.333  0.600  1.0
  Cs  Cs3  1  0.333  0.667  0.100  1.0
  Mo  Mo4  1  0.797  0.661  0.898  1.0
  Mo  Mo5  1  0.661  0.864  0.398  1.0
  Mo  Mo6  1  0.864  0.203  0.898  1.0
  Mo  Mo7  1  0.136  0.797  0.398  1.0
  Mo  Mo8  1  0.339  0.136  0.898  1.0
  Mo  Mo9  1  0.203  0.339  0.398  1.0
  Se  Se10  1  0.000  0.000  0.174  1.0
  Se  Se11  1  0.000  0.000  0.674  1.0
  O  O12  1  0.754  0.871  0.232  1.0
  O  O13  1  0.883  0.754  0.732  1.0
  O  O14  1  0.871  0.117  0.732  1.0
  O  O15  1  0.129  0.883  0.232  1.0
  O  O16  1  0.117  0.246  0.232  1.0
  O  O17  1  0.246  0.129  0.732  1.0
  O  O18  1  0.453  0.911  0.355  1.0
  O  O19  1  0.542  0.453  0.855  1.0
  O  O20  1  0.911  0.458  0.855  1.0
  O  O21  1  0.089  0.542  0.355  1.0
  O  O22  1  0.458  0.547  0.355  1.0
  O  O23  1  0.547  0.089  0.855  1.0
  O  O24  1  0.123  0.872  0.909  1.0
  O  O25  1  0.252  0.123  0.409  1.0
  O  O26  1  0.872  0.748  0.409  1.0
  O  O27  1  0.128  0.252  0.909  1.0
  O  O28  1  0.748  0.877  0.909  1.0
  O  O29  1  0.877  0.128  0.409  1.0
  O  O30  1  0.601  0.800  0.530  1.0
  O  O31  1  0.200  0.399  0.530  1.0
  O  O32  1  0.200  0.800  0.530  1.0
  O  O33  1  0.800  0.200  0.030  1.0
  O  O34  1  0.800  0.601  0.030  1.0
  O  O35  1  0.399  0.200  0.030  1.0
[/CIF]
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