The material described by RbMo6Se7 crystallizes in the trigonal R-3 space group. Rb(1) is bonded in a 10-coordinate geometry to one Se(2), three equivalent Se(1), and six equivalent Se(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted see-saw-like geometry to one Se(1) and three equivalent Se(3) atoms. In the second Mo site, Mo(2) is bonded to one Se(2), one Se(3), and three equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Rb(1), one Mo(1), and three equivalent Mo(2) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Rb(1) and three equivalent Mo(2) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Rb(1), one Mo(2), and three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_RbMo6Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.025
_cell_length_b   10.025
_cell_length_c   10.025
_cell_angle_alpha   58.240
_cell_angle_beta   58.240
_cell_angle_gamma   58.240
_symmetry_Int_Tables_number   1
_cell_volume   683.603
_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
  Rb  Rb0  1  0.131  0.131  0.131  1.0
  Rb  Rb1  1  0.869  0.869  0.869  1.0
  Mo  Mo2  1  0.622  0.305  0.440  1.0
  Mo  Mo3  1  0.305  0.440  0.622  1.0
  Mo  Mo4  1  0.440  0.622  0.305  1.0
  Mo  Mo5  1  0.378  0.695  0.560  1.0
  Mo  Mo6  1  0.695  0.560  0.378  1.0
  Mo  Mo7  1  0.560  0.378  0.695  1.0
  Mo  Mo8  1  0.384  0.194  0.508  1.0
  Mo  Mo9  1  0.194  0.508  0.384  1.0
  Mo  Mo10  1  0.508  0.384  0.194  1.0
  Mo  Mo11  1  0.616  0.806  0.492  1.0
  Mo  Mo12  1  0.806  0.492  0.616  1.0
  Mo  Mo13  1  0.492  0.616  0.806  1.0
  Se  Se14  1  0.669  0.302  0.920  1.0
  Se  Se15  1  0.080  0.331  0.698  1.0
  Se  Se16  1  0.280  0.280  0.280  1.0
  Se  Se17  1  0.720  0.720  0.720  1.0
  Se  Se18  1  0.871  0.255  0.516  1.0
  Se  Se19  1  0.255  0.516  0.871  1.0
  Se  Se20  1  0.516  0.871  0.255  1.0
  Se  Se21  1  0.129  0.745  0.484  1.0
  Se  Se22  1  0.745  0.484  0.129  1.0
  Se  Se23  1  0.484  0.129  0.745  1.0
  Se  Se24  1  0.331  0.698  0.080  1.0
  Se  Se25  1  0.698  0.080  0.331  1.0
  Se  Se26  1  0.920  0.669  0.302  1.0
  Se  Se27  1  0.302  0.920  0.669  1.0
[/CIF]
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The material described by RbMo6Se7 crystallizes in the trigonal R-3 space group. Rb(1) is bonded in a 10-coordinate geometry to one Se(2), three equivalent Se(1), and six equivalent Se(3) atoms. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded in a distorted see-saw-like geometry to one Se(1) and three equivalent Se(3) atoms. In the second Mo site, Mo(2) is bonded to one Se(2), one Se(3), and three equivalent Se(1) atoms to form a mixture of distorted corner and edge-sharing MoSe5 square pyramids. There are three inequivalent Se sites. In the first Se site, Se(1) is bonded in a 5-coordinate geometry to one Rb(1), one Mo(1), and three equivalent Mo(2) atoms. In the second Se site, Se(2) is bonded in a 4-coordinate geometry to one Rb(1) and three equivalent Mo(2) atoms. In the third Se site, Se(3) is bonded in a 6-coordinate geometry to two equivalent Rb(1), one Mo(2), and three equivalent Mo(1) atoms. is represented by the CIF card [CIF]
data_RbMo6Se7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.025
_cell_length_b   10.025
_cell_length_c   10.025
_cell_angle_alpha   58.240
_cell_angle_beta   58.240
_cell_angle_gamma   58.240
_symmetry_Int_Tables_number   1
_cell_volume   683.603
_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
  Rb  Rb0  1  0.131  0.131  0.131  1.0
  Rb  Rb1  1  0.869  0.869  0.869  1.0
  Mo  Mo2  1  0.622  0.305  0.440  1.0
  Mo  Mo3  1  0.305  0.440  0.622  1.0
  Mo  Mo4  1  0.440  0.622  0.305  1.0
  Mo  Mo5  1  0.378  0.695  0.560  1.0
  Mo  Mo6  1  0.695  0.560  0.378  1.0
  Mo  Mo7  1  0.560  0.378  0.695  1.0
  Mo  Mo8  1  0.384  0.194  0.508  1.0
  Mo  Mo9  1  0.194  0.508  0.384  1.0
  Mo  Mo10  1  0.508  0.384  0.194  1.0
  Mo  Mo11  1  0.616  0.806  0.492  1.0
  Mo  Mo12  1  0.806  0.492  0.616  1.0
  Mo  Mo13  1  0.492  0.616  0.806  1.0
  Se  Se14  1  0.669  0.302  0.920  1.0
  Se  Se15  1  0.080  0.331  0.698  1.0
  Se  Se16  1  0.280  0.280  0.280  1.0
  Se  Se17  1  0.720  0.720  0.720  1.0
  Se  Se18  1  0.871  0.255  0.516  1.0
  Se  Se19  1  0.255  0.516  0.871  1.0
  Se  Se20  1  0.516  0.871  0.255  1.0
  Se  Se21  1  0.129  0.745  0.484  1.0
  Se  Se22  1  0.745  0.484  0.129  1.0
  Se  Se23  1  0.484  0.129  0.745  1.0
  Se  Se24  1  0.331  0.698  0.080  1.0
  Se  Se25  1  0.698  0.080  0.331  1.0
  Se  Se26  1  0.920  0.669  0.302  1.0
  Se  Se27  1  0.302  0.920  0.669  1.0
[/CIF]
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