The material structure described by MgCeS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted edge-sharing MgS6 octahedra. Ce(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Ce(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Ce(1) atoms to form edge-sharing SCe2Mg2 trigonal pyramids. is represented by the CIF card [CIF]
data_CeMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.684
_cell_length_b   6.684
_cell_length_c   6.822
_cell_angle_alpha   73.542
_cell_angle_beta   73.542
_cell_angle_gamma   109.636
_symmetry_Int_Tables_number   1
_cell_volume   249.939
_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
  Ce  Ce0  1  0.805  0.805  0.263  1.0
  Ce  Ce1  1  0.195  0.195  0.737  1.0
  Mg  Mg2  1  0.326  0.674  0.000  1.0
  Mg  Mg3  1  0.674  0.326  0.000  1.0
  S  S4  1  0.248  0.944  0.176  1.0
  S  S5  1  0.752  0.056  0.824  1.0
  S  S6  1  0.056  0.752  0.824  1.0
  S  S7  1  0.944  0.248  0.176  1.0
  S  S8  1  0.556  0.556  0.715  1.0
  S  S9  1  0.444  0.444  0.285  1.0
[/CIF]
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The material structure described by MgCeS3 is Ilmenite-like structured and crystallizes in the monoclinic C2/m space group. Mg(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form distorted edge-sharing MgS6 octahedra. Ce(1) is bonded in a 6-coordinate geometry to two equivalent S(2) and four equivalent S(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded in a distorted rectangular see-saw-like geometry to two equivalent Mg(1) and two equivalent Ce(1) atoms. In the second S site, S(2) is bonded to two equivalent Mg(1) and two equivalent Ce(1) atoms to form edge-sharing SCe2Mg2 trigonal pyramids. is represented by the CIF card [CIF]
data_CeMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.684
_cell_length_b   6.684
_cell_length_c   6.822
_cell_angle_alpha   73.542
_cell_angle_beta   73.542
_cell_angle_gamma   109.636
_symmetry_Int_Tables_number   1
_cell_volume   249.939
_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
  Ce  Ce0  1  0.805  0.805  0.263  1.0
  Ce  Ce1  1  0.195  0.195  0.737  1.0
  Mg  Mg2  1  0.326  0.674  0.000  1.0
  Mg  Mg3  1  0.674  0.326  0.000  1.0
  S  S4  1  0.248  0.944  0.176  1.0
  S  S5  1  0.752  0.056  0.824  1.0
  S  S6  1  0.056  0.752  0.824  1.0
  S  S7  1  0.944  0.248  0.176  1.0
  S  S8  1  0.556  0.556  0.715  1.0
  S  S9  1  0.444  0.444  0.285  1.0
[/CIF]
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