The material described by CoAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. Co(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form CoAs3Se3 octahedra that share corners with twelve equivalent Co(1)As3Se3 octahedra, corners with three equivalent Se(1)Co3As tetrahedra, and corners with three equivalent As(1)Co3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. As(1) is bonded to three equivalent Co(1) and one Se(1) atom to form AsCo3Se trigonal pyramids that share corners with three equivalent Co(1)As3Se3 octahedra, corners with nine equivalent Se(1)Co3As tetrahedra, and corners with six equivalent As(1)Co3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. Se(1) is bonded to three equivalent Co(1) and one As(1) atom to form distorted SeCo3As tetrahedra that share corners with three equivalent Co(1)As3Se3 octahedra, corners with six equivalent Se(1)Co3As tetrahedra, and corners with nine equivalent As(1)Co3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.772
_cell_length_b   5.772
_cell_length_c   5.772
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.329
_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  0.502  0.498  0.998  1.0
  Co  Co1  1  0.498  0.998  0.502  1.0
  Co  Co2  1  0.998  0.502  0.498  1.0
  Co  Co3  1  0.002  0.002  0.002  1.0
  As  As4  1  0.124  0.876  0.376  1.0
  As  As5  1  0.876  0.376  0.124  1.0
  As  As6  1  0.376  0.124  0.876  1.0
  As  As7  1  0.624  0.624  0.624  1.0
  Se  Se8  1  0.877  0.123  0.623  1.0
  Se  Se9  1  0.123  0.623  0.877  1.0
  Se  Se10  1  0.623  0.877  0.123  1.0
  Se  Se11  1  0.377  0.377  0.377  1.0
[/CIF]
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The material described by CoAsSe is Spinel-like structured and crystallizes in the cubic P2_13 space group. Co(1) is bonded to three equivalent As(1) and three equivalent Se(1) atoms to form CoAs3Se3 octahedra that share corners with twelve equivalent Co(1)As3Se3 octahedra, corners with three equivalent Se(1)Co3As tetrahedra, and corners with three equivalent As(1)Co3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 63°. As(1) is bonded to three equivalent Co(1) and one Se(1) atom to form AsCo3Se trigonal pyramids that share corners with three equivalent Co(1)As3Se3 octahedra, corners with nine equivalent Se(1)Co3As tetrahedra, and corners with six equivalent As(1)Co3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 79°. Se(1) is bonded to three equivalent Co(1) and one As(1) atom to form distorted SeCo3As tetrahedra that share corners with three equivalent Co(1)As3Se3 octahedra, corners with six equivalent Se(1)Co3As tetrahedra, and corners with nine equivalent As(1)Co3Se trigonal pyramids. The corner-sharing octahedral tilt angles are 80°. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoAsSe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.772
_cell_length_b   5.772
_cell_length_c   5.772
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   192.329
_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  0.502  0.498  0.998  1.0
  Co  Co1  1  0.498  0.998  0.502  1.0
  Co  Co2  1  0.998  0.502  0.498  1.0
  Co  Co3  1  0.002  0.002  0.002  1.0
  As  As4  1  0.124  0.876  0.376  1.0
  As  As5  1  0.876  0.376  0.124  1.0
  As  As6  1  0.376  0.124  0.876  1.0
  As  As7  1  0.624  0.624  0.624  1.0
  Se  Se8  1  0.877  0.123  0.623  1.0
  Se  Se9  1  0.123  0.623  0.877  1.0
  Se  Se10  1  0.623  0.877  0.123  1.0
  Se  Se11  1  0.377  0.377  0.377  1.0
[/CIF]
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