The material structure described by ErMo6Se8 crystallizes in the trigonal R-3 space group. Er(1) is bonded in a body-centered cubic geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Mo(1) is bonded in a 5-coordinate geometry to one Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Er(1) and three equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Er(1) and four equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Er(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   6.778
_cell_angle_alpha   89.374
_cell_angle_beta   89.374
_cell_angle_gamma   89.374
_symmetry_Int_Tables_number   1
_cell_volume   311.403
_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
  Er  Er0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.767  0.577  0.442  1.0
  Mo  Mo2  1  0.442  0.767  0.577  1.0
  Mo  Mo3  1  0.577  0.442  0.767  1.0
  Mo  Mo4  1  0.233  0.423  0.558  1.0
  Mo  Mo5  1  0.558  0.233  0.423  1.0
  Mo  Mo6  1  0.423  0.558  0.233  1.0
  Se  Se7  1  0.764  0.764  0.764  1.0
  Se  Se8  1  0.236  0.236  0.236  1.0
  Se  Se9  1  0.244  0.632  0.877  1.0
  Se  Se10  1  0.877  0.244  0.632  1.0
  Se  Se11  1  0.632  0.877  0.244  1.0
  Se  Se12  1  0.756  0.368  0.123  1.0
  Se  Se13  1  0.123  0.756  0.368  1.0
  Se  Se14  1  0.368  0.123  0.756  1.0
[/CIF]
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The material structure described by ErMo6Se8 crystallizes in the trigonal R-3 space group. Er(1) is bonded in a body-centered cubic geometry to two equivalent Se(1) and six equivalent Se(2) atoms. Mo(1) is bonded in a 5-coordinate geometry to one Se(1) and four equivalent Se(2) atoms. There are two inequivalent Se sites. In the first Se site, Se(1) is bonded in a 4-coordinate geometry to one Er(1) and three equivalent Mo(1) atoms. In the second Se site, Se(2) is bonded in a 5-coordinate geometry to one Er(1) and four equivalent Mo(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_Er(Mo3Se4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.778
_cell_length_b   6.778
_cell_length_c   6.778
_cell_angle_alpha   89.374
_cell_angle_beta   89.374
_cell_angle_gamma   89.374
_symmetry_Int_Tables_number   1
_cell_volume   311.403
_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
  Er  Er0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.767  0.577  0.442  1.0
  Mo  Mo2  1  0.442  0.767  0.577  1.0
  Mo  Mo3  1  0.577  0.442  0.767  1.0
  Mo  Mo4  1  0.233  0.423  0.558  1.0
  Mo  Mo5  1  0.558  0.233  0.423  1.0
  Mo  Mo6  1  0.423  0.558  0.233  1.0
  Se  Se7  1  0.764  0.764  0.764  1.0
  Se  Se8  1  0.236  0.236  0.236  1.0
  Se  Se9  1  0.244  0.632  0.877  1.0
  Se  Se10  1  0.877  0.244  0.632  1.0
  Se  Se11  1  0.632  0.877  0.244  1.0
  Se  Se12  1  0.756  0.368  0.123  1.0
  Se  Se13  1  0.123  0.756  0.368  1.0
  Se  Se14  1  0.368  0.123  0.756  1.0
[/CIF]
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