The crystal structure described by CoAsS is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent As(1) and two equivalent S(1) atoms to form CoAs4S2 octahedra that share corners with four equivalent Co(1)As4S2 octahedra and corners with eight equivalent Co(2)As2S4 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. In the second Co site, Co(2) is bonded to two equivalent As(1) and four equivalent S(1) atoms to form CoAs2S4 octahedra that share corners with four equivalent Co(2)As2S4 octahedra and corners with eight equivalent Co(1)As4S2 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. As(1) is bonded in a 4-coordinate geometry to one Co(2), two equivalent Co(1), and one As(1) atom. S(1) is bonded in a 3-coordinate geometry to one Co(1) and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_CoAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   5.579
_cell_length_c   5.618
_cell_angle_alpha   87.446
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.757
_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
  Co  Co0  1  0.500  0.500  0.000  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.500  0.500  1.0
  As  As4  1  0.876  0.623  0.872  1.0
  As  As5  1  0.124  0.377  0.128  1.0
  As  As6  1  0.624  0.623  0.372  1.0
  As  As7  1  0.376  0.377  0.628  1.0
  S  S8  1  0.618  0.127  0.114  1.0
  S  S9  1  0.382  0.873  0.886  1.0
  S  S10  1  0.118  0.873  0.386  1.0
  S  S11  1  0.882  0.127  0.614  1.0
[/CIF]
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The crystal structure described by CoAsS is pyrite-derived structured and crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to four equivalent As(1) and two equivalent S(1) atoms to form CoAs4S2 octahedra that share corners with four equivalent Co(1)As4S2 octahedra and corners with eight equivalent Co(2)As2S4 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. In the second Co site, Co(2) is bonded to two equivalent As(1) and four equivalent S(1) atoms to form CoAs2S4 octahedra that share corners with four equivalent Co(2)As2S4 octahedra and corners with eight equivalent Co(1)As4S2 octahedra. The corner-sharing octahedral tilt angles range from 61-65°. As(1) is bonded in a 4-coordinate geometry to one Co(2), two equivalent Co(1), and one As(1) atom. S(1) is bonded in a 3-coordinate geometry to one Co(1) and two equivalent Co(2) atoms. is represented by the CIF file [CIF]
data_CoAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.613
_cell_length_b   5.579
_cell_length_c   5.618
_cell_angle_alpha   87.446
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   175.757
_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
  Co  Co0  1  0.500  0.500  0.000  1.0
  Co  Co1  1  0.500  0.000  0.500  1.0
  Co  Co2  1  0.000  0.000  0.000  1.0
  Co  Co3  1  0.000  0.500  0.500  1.0
  As  As4  1  0.876  0.623  0.872  1.0
  As  As5  1  0.124  0.377  0.128  1.0
  As  As6  1  0.624  0.623  0.372  1.0
  As  As7  1  0.376  0.377  0.628  1.0
  S  S8  1  0.618  0.127  0.114  1.0
  S  S9  1  0.382  0.873  0.886  1.0
  S  S10  1  0.118  0.873  0.386  1.0
  S  S11  1  0.882  0.127  0.614  1.0
[/CIF]
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