The material described by MgCo2(AsS)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Co(2), one As(1), two equivalent As(2), one S(2), and two equivalent S(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one As(2), two equivalent As(1), one S(1), and two equivalent S(2) atoms to form CoAs3S3 octahedra that share corners with two equivalent S(2)MgCo2As tetrahedra and edges with two equivalent Co(1)As3S3 octahedra. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to two equivalent Mg(1), one As(1), two equivalent As(2), and two equivalent S(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Mg(1), one Co(2), two equivalent Co(1), and one S(2) atom. In the second As site, As(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one Co(1), two equivalent Co(2), and one S(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Co(1), two equivalent Co(2), and one As(2) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent Co(1), and one As(1) atom to form SMgCo2As tetrahedra that share corners with two equivalent Co(1)As3S3 octahedra and corners with two equivalent S(2)MgCo2As tetrahedra. The corner-sharing octahedral tilt angles are 68°. is represented by the CIF file [CIF]
data_MgCo2(AsS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.488
_cell_length_b   4.994
_cell_length_c   6.669
_cell_angle_alpha   103.321
_cell_angle_beta   90.003
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   113.031
_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  0.250  0.653  0.949  1.0
  Co  Co1  1  0.750  0.785  0.489  1.0
  Co  Co2  1  0.250  0.184  0.053  1.0
  As  As3  1  0.250  0.046  0.378  1.0
  As  As4  1  0.750  0.044  0.830  1.0
  S  S5  1  0.750  0.498  0.168  1.0
  S  S6  1  0.250  0.526  0.573  1.0
[/CIF]
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The material described by MgCo2(AsS)2 crystallizes in the monoclinic Pm space group. Mg(1) is bonded in a 8-coordinate geometry to two equivalent Co(2), one As(1), two equivalent As(2), one S(2), and two equivalent S(1) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to one As(2), two equivalent As(1), one S(1), and two equivalent S(2) atoms to form CoAs3S3 octahedra that share corners with two equivalent S(2)MgCo2As tetrahedra and edges with two equivalent Co(1)As3S3 octahedra. In the second Co site, Co(2) is bonded in a 7-coordinate geometry to two equivalent Mg(1), one As(1), two equivalent As(2), and two equivalent S(1) atoms. There are two inequivalent As sites. In the first As site, As(1) is bonded in a 5-coordinate geometry to one Mg(1), one Co(2), two equivalent Co(1), and one S(2) atom. In the second As site, As(2) is bonded in a 6-coordinate geometry to two equivalent Mg(1), one Co(1), two equivalent Co(2), and one S(1) atom. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to two equivalent Mg(1), one Co(1), two equivalent Co(2), and one As(2) atom. In the second S site, S(2) is bonded to one Mg(1), two equivalent Co(1), and one As(1) atom to form SMgCo2As tetrahedra that share corners with two equivalent Co(1)As3S3 octahedra and corners with two equivalent S(2)MgCo2As tetrahedra. The corner-sharing octahedral tilt angles are 68°. is represented by the CIF file [CIF]
data_MgCo2(AsS)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.488
_cell_length_b   4.994
_cell_length_c   6.669
_cell_angle_alpha   103.321
_cell_angle_beta   90.003
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   113.031
_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  0.250  0.653  0.949  1.0
  Co  Co1  1  0.750  0.785  0.489  1.0
  Co  Co2  1  0.250  0.184  0.053  1.0
  As  As3  1  0.250  0.046  0.378  1.0
  As  As4  1  0.750  0.044  0.830  1.0
  S  S5  1  0.750  0.498  0.168  1.0
  S  S6  1  0.250  0.526  0.573  1.0
[/CIF]
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