The material described by MgCeS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with nine equivalent Ce(1)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, and  a faceface with one Ce(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. Ce(1) is bonded to six equivalent S(1) atoms to form CeS6 octahedra that share corners with nine equivalent Mg(1)S6 octahedra, edges with three equivalent Ce(1)S6 octahedra, and  a faceface with one Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. S(1) is bonded to two equivalent Mg(1) and two equivalent Ce(1) atoms to form a mixture of distorted edge and corner-sharing SCe2Mg2 trigonal pyramids. is represented by the CIF card [CIF]
data_CeMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.846
_cell_length_b   6.846
_cell_length_c   7.061
_cell_angle_alpha   61.005
_cell_angle_beta   61.005
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   237.480
_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  0.354  0.354  0.938  1.0
  Ce  Ce1  1  0.646  0.646  0.062  1.0
  Mg  Mg2  1  0.154  0.154  0.538  1.0
  Mg  Mg3  1  0.846  0.846  0.462  1.0
  S  S4  1  0.233  0.958  0.250  1.0
  S  S5  1  0.767  0.042  0.750  1.0
  S  S6  1  0.958  0.559  0.250  1.0
  S  S7  1  0.042  0.441  0.750  1.0
  S  S8  1  0.559  0.233  0.250  1.0
  S  S9  1  0.441  0.767  0.750  1.0
[/CIF]
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The material described by MgCeS3 is Ilmenite structured and crystallizes in the trigonal R-3 space group. Mg(1) is bonded to six equivalent S(1) atoms to form MgS6 octahedra that share corners with nine equivalent Ce(1)S6 octahedra, edges with three equivalent Mg(1)S6 octahedra, and  a faceface with one Ce(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. Ce(1) is bonded to six equivalent S(1) atoms to form CeS6 octahedra that share corners with nine equivalent Mg(1)S6 octahedra, edges with three equivalent Ce(1)S6 octahedra, and  a faceface with one Mg(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 43-62°. S(1) is bonded to two equivalent Mg(1) and two equivalent Ce(1) atoms to form a mixture of distorted edge and corner-sharing SCe2Mg2 trigonal pyramids. is represented by the CIF card [CIF]
data_CeMgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.846
_cell_length_b   6.846
_cell_length_c   7.061
_cell_angle_alpha   61.005
_cell_angle_beta   61.005
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   237.480
_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  0.354  0.354  0.938  1.0
  Ce  Ce1  1  0.646  0.646  0.062  1.0
  Mg  Mg2  1  0.154  0.154  0.538  1.0
  Mg  Mg3  1  0.846  0.846  0.462  1.0
  S  S4  1  0.233  0.958  0.250  1.0
  S  S5  1  0.767  0.042  0.750  1.0
  S  S6  1  0.958  0.559  0.250  1.0
  S  S7  1  0.042  0.441  0.750  1.0
  S  S8  1  0.559  0.233  0.250  1.0
  S  S9  1  0.441  0.767  0.750  1.0
[/CIF]
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