The compound described by CaMo6S8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the third S site, S(3) is bonded to one Ca(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ca(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.484
_cell_length_b   6.575
_cell_length_c   6.612
_cell_angle_alpha   89.936
_cell_angle_beta   90.405
_cell_angle_gamma   91.042
_symmetry_Int_Tables_number   1
_cell_volume   281.831
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.561  0.583  0.228  1.0
  Mo  Mo2  1  0.439  0.417  0.772  1.0
  Mo  Mo3  1  0.234  0.441  0.420  1.0
  Mo  Mo4  1  0.766  0.559  0.580  1.0
  Mo  Mo5  1  0.419  0.772  0.559  1.0
  Mo  Mo6  1  0.581  0.228  0.441  1.0
  S  S7  1  0.376  0.261  0.127  1.0
  S  S8  1  0.624  0.739  0.873  1.0
  S  S9  1  0.246  0.765  0.240  1.0
  S  S10  1  0.754  0.235  0.760  1.0
  S  S11  1  0.742  0.875  0.376  1.0
  S  S12  1  0.258  0.125  0.624  1.0
  S  S13  1  0.129  0.621  0.743  1.0
  S  S14  1  0.871  0.379  0.257  1.0
[/CIF]
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The compound described by CaMo6S8 crystallizes in the triclinic P-1 space group. Ca(1) is bonded in a body-centered cubic geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(2), one S(3), one S(4), and two equivalent S(1) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), one S(3), and two equivalent S(4) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. In the third Mo site, Mo(3) is bonded to one S(1), one S(2), one S(4), and two equivalent S(3) atoms to form a mixture of distorted corner and edge-sharing MoS5 square pyramids. There are four inequivalent S sites. In the first S site, S(1) is bonded to one Ca(1), one Mo(2), one Mo(3), and two equivalent Mo(1) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Ca(1), one Mo(1), one Mo(2), and one Mo(3) atom. In the third S site, S(3) is bonded to one Ca(1), one Mo(1), one Mo(2), and two equivalent Mo(3) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. In the fourth S site, S(4) is bonded to one Ca(1), one Mo(1), one Mo(3), and two equivalent Mo(2) atoms to form a mixture of distorted corner and edge-sharing SCaMo4 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ca(Mo3S4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.484
_cell_length_b   6.575
_cell_length_c   6.612
_cell_angle_alpha   89.936
_cell_angle_beta   90.405
_cell_angle_gamma   91.042
_symmetry_Int_Tables_number   1
_cell_volume   281.831
_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
  Ca  Ca0  1  0.000  0.000  0.000  1.0
  Mo  Mo1  1  0.561  0.583  0.228  1.0
  Mo  Mo2  1  0.439  0.417  0.772  1.0
  Mo  Mo3  1  0.234  0.441  0.420  1.0
  Mo  Mo4  1  0.766  0.559  0.580  1.0
  Mo  Mo5  1  0.419  0.772  0.559  1.0
  Mo  Mo6  1  0.581  0.228  0.441  1.0
  S  S7  1  0.376  0.261  0.127  1.0
  S  S8  1  0.624  0.739  0.873  1.0
  S  S9  1  0.246  0.765  0.240  1.0
  S  S10  1  0.754  0.235  0.760  1.0
  S  S11  1  0.742  0.875  0.376  1.0
  S  S12  1  0.258  0.125  0.624  1.0
  S  S13  1  0.129  0.621  0.743  1.0
  S  S14  1  0.871  0.379  0.257  1.0
[/CIF]
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