The crystal structure described by CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. Co(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form CoAs3S3 octahedra that share corners with twelve equivalent Co(1)As3S3 octahedra, corners with three equivalent As(1)Co3S tetrahedra, and corners with three equivalent S(1)Co3As tetrahedra. The corner-sharing octahedral tilt angles range from 63-65°. As(1) is bonded to three equivalent Co(1) and one S(1) atom to form AsCo3S tetrahedra that share corners with three equivalent Co(1)As3S3 octahedra, corners with six equivalent As(1)Co3S tetrahedra, and corners with nine equivalent S(1)Co3As tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. S(1) is bonded to three equivalent Co(1) and one As(1) atom to form SCo3As tetrahedra that share corners with three equivalent Co(1)As3S3 octahedra, corners with six equivalent S(1)Co3As tetrahedra, and corners with nine equivalent As(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.558
_cell_length_b   5.564
_cell_length_c   5.554
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.729
_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  0.495  0.241  0.502  1.0
  Co  Co1  1  0.995  0.759  0.502  1.0
  Co  Co2  1  0.005  0.241  0.002  1.0
  Co  Co3  1  0.505  0.759  0.002  1.0
  As  As4  1  0.880  0.370  0.384  1.0
  As  As5  1  0.620  0.370  0.884  1.0
  As  As6  1  0.380  0.630  0.384  1.0
  As  As7  1  0.120  0.630  0.884  1.0
  S  S8  1  0.117  0.131  0.621  1.0
  S  S9  1  0.383  0.131  0.121  1.0
  S  S10  1  0.883  0.869  0.121  1.0
  S  S11  1  0.617  0.869  0.621  1.0
[/CIF]
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The crystal structure described by CoAsS is Spinel-like structured and crystallizes in the orthorhombic Pca2_1 space group. Co(1) is bonded to three equivalent As(1) and three equivalent S(1) atoms to form CoAs3S3 octahedra that share corners with twelve equivalent Co(1)As3S3 octahedra, corners with three equivalent As(1)Co3S tetrahedra, and corners with three equivalent S(1)Co3As tetrahedra. The corner-sharing octahedral tilt angles range from 63-65°. As(1) is bonded to three equivalent Co(1) and one S(1) atom to form AsCo3S tetrahedra that share corners with three equivalent Co(1)As3S3 octahedra, corners with six equivalent As(1)Co3S tetrahedra, and corners with nine equivalent S(1)Co3As tetrahedra. The corner-sharing octahedral tilt angles range from 77-79°. S(1) is bonded to three equivalent Co(1) and one As(1) atom to form SCo3As tetrahedra that share corners with three equivalent Co(1)As3S3 octahedra, corners with six equivalent S(1)Co3As tetrahedra, and corners with nine equivalent As(1)Co3S tetrahedra. The corner-sharing octahedral tilt angles range from 77-80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoAsS
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.558
_cell_length_b   5.564
_cell_length_c   5.554
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   171.729
_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  0.495  0.241  0.502  1.0
  Co  Co1  1  0.995  0.759  0.502  1.0
  Co  Co2  1  0.005  0.241  0.002  1.0
  Co  Co3  1  0.505  0.759  0.002  1.0
  As  As4  1  0.880  0.370  0.384  1.0
  As  As5  1  0.620  0.370  0.884  1.0
  As  As6  1  0.380  0.630  0.384  1.0
  As  As7  1  0.120  0.630  0.884  1.0
  S  S8  1  0.117  0.131  0.621  1.0
  S  S9  1  0.383  0.131  0.121  1.0
  S  S10  1  0.883  0.869  0.121  1.0
  S  S11  1  0.617  0.869  0.621  1.0
[/CIF]
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