The crystal structure described by Mg2W3MoS8 is Ilmenite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(4), and two equivalent S(5) atoms. In the second Mg site, Mg(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form MgS4 trigonal pyramids that share corners with three equivalent W(1)S6 octahedra and corners with six equivalent W(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-69°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms to form distorted WS6 octahedra that share corners with three equivalent Mg(2)S4 trigonal pyramids and edges with four equivalent W(2)S6 octahedra. In the second W site, W(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted WS6 octahedra that share corners with three equivalent Mg(2)S4 trigonal pyramids, edges with two equivalent W(1)S6 octahedra, and edges with two equivalent W(2)S6 octahedra. Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent W(2), and one Mo(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), one W(2), and one Mo(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), and two equivalent W(2) atoms. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Mg(1), one W(1), and two equivalent W(2) atoms. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one W(2), and one Mo(1) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent W(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Mg2MoW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.048
_cell_length_b   7.187
_cell_length_c   7.055
_cell_angle_alpha   60.746
_cell_angle_beta   59.987
_cell_angle_gamma   60.755
_symmetry_Int_Tables_number   1
_cell_volume   255.476
_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
  Mg  Mg0  1  0.855  0.937  0.855  1.0
  Mg  Mg1  1  0.097  0.211  0.097  1.0
  Mo  Mo2  1  0.538  0.887  0.537  1.0
  W  W3  1  0.470  0.519  0.470  1.0
  W  W4  1  0.470  0.519  0.040  1.0
  W  W5  1  0.040  0.519  0.470  1.0
  S  S6  1  0.772  0.704  0.772  1.0
  S  S7  1  0.284  0.226  0.706  1.0
  S  S8  1  0.236  0.793  0.235  1.0
  S  S9  1  0.705  0.226  0.284  1.0
  S  S10  1  0.722  0.331  0.723  1.0
  S  S11  1  0.253  0.702  0.773  1.0
  S  S12  1  0.285  0.224  0.285  1.0
  S  S13  1  0.773  0.702  0.253  1.0
[/CIF]
.
The crystal structure described by Mg2W3MoS8 is Ilmenite-derived structured and crystallizes in the monoclinic Cm space group. There are two inequivalent Mg sites. In the first Mg site, Mg(1) is bonded in a rectangular see-saw-like geometry to one S(1), one S(4), and two equivalent S(5) atoms. In the second Mg site, Mg(2) is bonded to one S(3), one S(6), and two equivalent S(2) atoms to form MgS4 trigonal pyramids that share corners with three equivalent W(1)S6 octahedra and corners with six equivalent W(2)S6 octahedra. The corner-sharing octahedral tilt angles range from 47-69°. There are two inequivalent W sites. In the first W site, W(1) is bonded to one S(3), one S(4), two equivalent S(2), and two equivalent S(5) atoms to form distorted WS6 octahedra that share corners with three equivalent Mg(2)S4 trigonal pyramids and edges with four equivalent W(2)S6 octahedra. In the second W site, W(2) is bonded to one S(1), one S(2), one S(3), one S(4), one S(5), and one S(6) atom to form distorted WS6 octahedra that share corners with three equivalent Mg(2)S4 trigonal pyramids, edges with two equivalent W(1)S6 octahedra, and edges with two equivalent W(2)S6 octahedra. Mo(1) is bonded in a 6-coordinate geometry to one S(1), one S(6), two equivalent S(2), and two equivalent S(5) atoms. There are six inequivalent S sites. In the first S site, S(1) is bonded in a 4-coordinate geometry to one Mg(1), two equivalent W(2), and one Mo(1) atom. In the second S site, S(2) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), one W(2), and one Mo(1) atom. In the third S site, S(3) is bonded in a 4-coordinate geometry to one Mg(2), one W(1), and two equivalent W(2) atoms. In the fourth S site, S(4) is bonded in a distorted single-bond geometry to one Mg(1), one W(1), and two equivalent W(2) atoms. In the fifth S site, S(5) is bonded in a 4-coordinate geometry to one Mg(1), one W(1), one W(2), and one Mo(1) atom. In the sixth S site, S(6) is bonded in a 4-coordinate geometry to one Mg(2), two equivalent W(2), and one Mo(1) atom. is represented by the CIF card [CIF]
data_Mg2MoW3S8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.048
_cell_length_b   7.187
_cell_length_c   7.055
_cell_angle_alpha   60.746
_cell_angle_beta   59.987
_cell_angle_gamma   60.755
_symmetry_Int_Tables_number   1
_cell_volume   255.476
_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
  Mg  Mg0  1  0.855  0.937  0.855  1.0
  Mg  Mg1  1  0.097  0.211  0.097  1.0
  Mo  Mo2  1  0.538  0.887  0.537  1.0
  W  W3  1  0.470  0.519  0.470  1.0
  W  W4  1  0.470  0.519  0.040  1.0
  W  W5  1  0.040  0.519  0.470  1.0
  S  S6  1  0.772  0.704  0.772  1.0
  S  S7  1  0.284  0.226  0.706  1.0
  S  S8  1  0.236  0.793  0.235  1.0
  S  S9  1  0.705  0.226  0.284  1.0
  S  S10  1  0.722  0.331  0.723  1.0
  S  S11  1  0.253  0.702  0.773  1.0
  S  S12  1  0.285  0.224  0.285  1.0
  S  S13  1  0.773  0.702  0.253  1.0
[/CIF]
.