The compound described by Cr(MoS2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted MoS6 octahedra that share corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with four equivalent Mo(2)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted MoS6 octahedra that share corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with four equivalent Mo(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Mo(1)S6 octahedra, corners with six equivalent Mo(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra,  a faceface with one Mo(1)S6 octahedra, and  a faceface with one Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are four inequivalent S sites. In the first S site, S(3) is bonded in a 5-coordinate geometry to one Mo(1), two equivalent Mo(2), and two equivalent Cr(1) atoms. In the second S site, S(4) is bonded to one Mo(1), two equivalent Mo(2), and one Cr(1) atom to form distorted edge-sharing SCrMo3 trigonal pyramids. In the third S site, S(1) is bonded in a 4-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Cr(1) atom. In the fourth S site, S(2) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_Cr(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.849
_cell_length_b   6.849
_cell_length_c   12.994
_cell_angle_alpha   68.820
_cell_angle_beta   68.820
_cell_angle_gamma   57.558
_symmetry_Int_Tables_number   1
_cell_volume   468.628
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.864  0.617  0.252  1.0
  Cr  Cr1  1  0.617  0.864  0.752  1.0
  Cr  Cr2  1  0.136  0.383  0.748  1.0
  Cr  Cr3  1  0.383  0.136  0.248  1.0
  Mo  Mo4  1  0.201  0.996  0.506  1.0
  Mo  Mo5  1  0.996  0.201  0.006  1.0
  Mo  Mo6  1  0.799  0.004  0.494  1.0
  Mo  Mo7  1  0.004  0.799  0.994  1.0
  Mo  Mo8  1  0.263  0.557  0.492  1.0
  Mo  Mo9  1  0.557  0.263  0.992  1.0
  Mo  Mo10  1  0.737  0.443  0.508  1.0
  Mo  Mo11  1  0.443  0.737  0.008  1.0
  S  S12  1  0.157  0.915  0.353  1.0
  S  S13  1  0.915  0.157  0.853  1.0
  S  S14  1  0.843  0.085  0.647  1.0
  S  S15  1  0.085  0.843  0.147  1.0
  S  S16  1  0.370  0.126  0.605  1.0
  S  S17  1  0.126  0.370  0.105  1.0
  S  S18  1  0.630  0.874  0.395  1.0
  S  S19  1  0.874  0.630  0.895  1.0
  S  S20  1  0.870  0.603  0.613  1.0
  S  S21  1  0.603  0.870  0.113  1.0
  S  S22  1  0.130  0.397  0.387  1.0
  S  S23  1  0.397  0.130  0.887  1.0
  S  S24  1  0.647  0.384  0.365  1.0
  S  S25  1  0.384  0.647  0.865  1.0
  S  S26  1  0.353  0.616  0.635  1.0
  S  S27  1  0.616  0.353  0.135  1.0
[/CIF]
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The compound described by Cr(MoS2)2 crystallizes in the monoclinic C2/c space group. There are two inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to one S(3), one S(4), two equivalent S(1), and two equivalent S(2) atoms to form distorted MoS6 octahedra that share corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Mo(1)S6 octahedra, edges with four equivalent Mo(2)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-57°. In the second Mo site, Mo(2) is bonded to one S(1), one S(2), two equivalent S(3), and two equivalent S(4) atoms to form distorted MoS6 octahedra that share corners with six equivalent Cr(1)S6 octahedra, edges with two equivalent Mo(2)S6 octahedra, edges with four equivalent Mo(1)S6 octahedra, and  a faceface with one Cr(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. Cr(1) is bonded to one S(1), one S(4), two equivalent S(2), and two equivalent S(3) atoms to form CrS6 octahedra that share corners with six equivalent Mo(1)S6 octahedra, corners with six equivalent Mo(2)S6 octahedra, edges with two equivalent Cr(1)S6 octahedra,  a faceface with one Mo(1)S6 octahedra, and  a faceface with one Mo(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 48-59°. There are four inequivalent S sites. In the first S site, S(3) is bonded in a 5-coordinate geometry to one Mo(1), two equivalent Mo(2), and two equivalent Cr(1) atoms. In the second S site, S(4) is bonded to one Mo(1), two equivalent Mo(2), and one Cr(1) atom to form distorted edge-sharing SCrMo3 trigonal pyramids. In the third S site, S(1) is bonded in a 4-coordinate geometry to one Mo(2), two equivalent Mo(1), and one Cr(1) atom. In the fourth S site, S(2) is bonded in a 5-coordinate geometry to one Mo(2), two equivalent Mo(1), and two equivalent Cr(1) atoms. is represented by the CIF card [CIF]
data_Cr(MoS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.849
_cell_length_b   6.849
_cell_length_c   12.994
_cell_angle_alpha   68.820
_cell_angle_beta   68.820
_cell_angle_gamma   57.558
_symmetry_Int_Tables_number   1
_cell_volume   468.628
_cell_formula_units_Z   4
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
  Cr  Cr0  1  0.864  0.617  0.252  1.0
  Cr  Cr1  1  0.617  0.864  0.752  1.0
  Cr  Cr2  1  0.136  0.383  0.748  1.0
  Cr  Cr3  1  0.383  0.136  0.248  1.0
  Mo  Mo4  1  0.201  0.996  0.506  1.0
  Mo  Mo5  1  0.996  0.201  0.006  1.0
  Mo  Mo6  1  0.799  0.004  0.494  1.0
  Mo  Mo7  1  0.004  0.799  0.994  1.0
  Mo  Mo8  1  0.263  0.557  0.492  1.0
  Mo  Mo9  1  0.557  0.263  0.992  1.0
  Mo  Mo10  1  0.737  0.443  0.508  1.0
  Mo  Mo11  1  0.443  0.737  0.008  1.0
  S  S12  1  0.157  0.915  0.353  1.0
  S  S13  1  0.915  0.157  0.853  1.0
  S  S14  1  0.843  0.085  0.647  1.0
  S  S15  1  0.085  0.843  0.147  1.0
  S  S16  1  0.370  0.126  0.605  1.0
  S  S17  1  0.126  0.370  0.105  1.0
  S  S18  1  0.630  0.874  0.395  1.0
  S  S19  1  0.874  0.630  0.895  1.0
  S  S20  1  0.870  0.603  0.613  1.0
  S  S21  1  0.603  0.870  0.113  1.0
  S  S22  1  0.130  0.397  0.387  1.0
  S  S23  1  0.397  0.130  0.887  1.0
  S  S24  1  0.647  0.384  0.365  1.0
  S  S25  1  0.384  0.647  0.865  1.0
  S  S26  1  0.353  0.616  0.635  1.0
  S  S27  1  0.616  0.353  0.135  1.0
[/CIF]
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