The compound described by CsMo6Se7 crystallizes in the trigonal R-3 space group. Cs(1) is bonded in a 10-coordinate geometry to one Se(3), three equivalent Se(2), and six equivalent Se(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(3), and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded in a distorted see-saw-like geometry to one Se(2) and three equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Mo(1), and three equivalent Mo(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Cs(1), one Mo(2), and three equivalent Mo(1) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cs(1) and three equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMo6Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.035
_cell_length_b   10.035
_cell_length_c   10.035
_cell_angle_alpha   59.016
_cell_angle_beta   59.016
_cell_angle_gamma   59.016
_symmetry_Int_Tables_number   1
_cell_volume   698.475
_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  0.374  0.374  0.374  1.0
  Cs  Cs1  1  0.626  0.626  0.626  1.0
  Mo  Mo2  1  0.304  0.118  0.995  1.0
  Mo  Mo3  1  0.193  0.880  0.061  1.0
  Mo  Mo4  1  0.880  0.061  0.193  1.0
  Mo  Mo5  1  0.939  0.807  0.120  1.0
  Mo  Mo6  1  0.807  0.120  0.939  1.0
  Mo  Mo7  1  0.120  0.939  0.807  1.0
  Mo  Mo8  1  0.995  0.304  0.118  1.0
  Mo  Mo9  1  0.882  0.005  0.696  1.0
  Mo  Mo10  1  0.118  0.995  0.304  1.0
  Mo  Mo11  1  0.005  0.696  0.882  1.0
  Mo  Mo12  1  0.696  0.882  0.005  1.0
  Mo  Mo13  1  0.061  0.193  0.880  1.0
  Se  Se14  1  0.985  0.239  0.633  1.0
  Se  Se15  1  0.239  0.633  0.985  1.0
  Se  Se16  1  0.633  0.985  0.239  1.0
  Se  Se17  1  0.015  0.761  0.367  1.0
  Se  Se18  1  0.761  0.367  0.015  1.0
  Se  Se19  1  0.367  0.015  0.761  1.0
  Se  Se20  1  0.168  0.418  0.808  1.0
  Se  Se21  1  0.418  0.808  0.168  1.0
  Se  Se22  1  0.808  0.168  0.418  1.0
  Se  Se23  1  0.832  0.582  0.192  1.0
  Se  Se24  1  0.582  0.192  0.832  1.0
  Se  Se25  1  0.192  0.832  0.582  1.0
  Se  Se26  1  0.779  0.779  0.779  1.0
  Se  Se27  1  0.221  0.221  0.221  1.0
[/CIF]
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The compound described by CsMo6Se7 crystallizes in the trigonal R-3 space group. Cs(1) is bonded in a 10-coordinate geometry to one Se(3), three equivalent Se(2), and six equivalent Se(1) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one Se(1), one Se(3), and three equivalent Se(2) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. In the second Mo site, Mo(2) is bonded in a distorted see-saw-like geometry to one Se(2) and three equivalent Se(1) atoms. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 6-coordinate geometry to two equivalent Cs(1), one Mo(1), and three equivalent Mo(2) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Cs(1), one Mo(2), and three equivalent Mo(1) atoms. In the third Se site, Se(3) is bonded in a 4-coordinate geometry to one Cs(1) and three equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CsMo6Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.035
_cell_length_b   10.035
_cell_length_c   10.035
_cell_angle_alpha   59.016
_cell_angle_beta   59.016
_cell_angle_gamma   59.016
_symmetry_Int_Tables_number   1
_cell_volume   698.475
_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  0.374  0.374  0.374  1.0
  Cs  Cs1  1  0.626  0.626  0.626  1.0
  Mo  Mo2  1  0.304  0.118  0.995  1.0
  Mo  Mo3  1  0.193  0.880  0.061  1.0
  Mo  Mo4  1  0.880  0.061  0.193  1.0
  Mo  Mo5  1  0.939  0.807  0.120  1.0
  Mo  Mo6  1  0.807  0.120  0.939  1.0
  Mo  Mo7  1  0.120  0.939  0.807  1.0
  Mo  Mo8  1  0.995  0.304  0.118  1.0
  Mo  Mo9  1  0.882  0.005  0.696  1.0
  Mo  Mo10  1  0.118  0.995  0.304  1.0
  Mo  Mo11  1  0.005  0.696  0.882  1.0
  Mo  Mo12  1  0.696  0.882  0.005  1.0
  Mo  Mo13  1  0.061  0.193  0.880  1.0
  Se  Se14  1  0.985  0.239  0.633  1.0
  Se  Se15  1  0.239  0.633  0.985  1.0
  Se  Se16  1  0.633  0.985  0.239  1.0
  Se  Se17  1  0.015  0.761  0.367  1.0
  Se  Se18  1  0.761  0.367  0.015  1.0
  Se  Se19  1  0.367  0.015  0.761  1.0
  Se  Se20  1  0.168  0.418  0.808  1.0
  Se  Se21  1  0.418  0.808  0.168  1.0
  Se  Se22  1  0.808  0.168  0.418  1.0
  Se  Se23  1  0.832  0.582  0.192  1.0
  Se  Se24  1  0.582  0.192  0.832  1.0
  Se  Se25  1  0.192  0.832  0.582  1.0
  Se  Se26  1  0.779  0.779  0.779  1.0
  Se  Se27  1  0.221  0.221  0.221  1.0
[/CIF]
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