The material described by CoFeSe2 crystallizes in the trigonal P-3m1 space group. Fe(1) is bonded to six equivalent Se(1) atoms to form distorted FeSe6 octahedra that share corners with twelve equivalent Co(1)Se6 octahedra, edges with six equivalent Fe(1)Se6 octahedra, and faces with two equivalent Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 50°. Co(1) is bonded to six equivalent Se(1) atoms to form distorted CoSe6 octahedra that share corners with twelve equivalent Fe(1)Se6 octahedra, edges with six equivalent Co(1)Se6 octahedra, and faces with two equivalent Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 50°. Se(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.581
_cell_length_b   3.581
_cell_length_c   5.237
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   58.154
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  Se  Se2  1  0.333  0.667  0.248  1.0
  Se  Se3  1  0.667  0.333  0.752  1.0
[/CIF]
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The material described by CoFeSe2 crystallizes in the trigonal P-3m1 space group. Fe(1) is bonded to six equivalent Se(1) atoms to form distorted FeSe6 octahedra that share corners with twelve equivalent Co(1)Se6 octahedra, edges with six equivalent Fe(1)Se6 octahedra, and faces with two equivalent Co(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 50°. Co(1) is bonded to six equivalent Se(1) atoms to form distorted CoSe6 octahedra that share corners with twelve equivalent Fe(1)Se6 octahedra, edges with six equivalent Co(1)Se6 octahedra, and faces with two equivalent Fe(1)Se6 octahedra. The corner-sharing octahedral tilt angles are 50°. Se(1) is bonded in a 6-coordinate geometry to three equivalent Fe(1) and three equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_FeCoSe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.581
_cell_length_b   3.581
_cell_length_c   5.237
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   120.000
_symmetry_Int_Tables_number   1
_cell_volume   58.154
_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
  Fe  Fe0  1  0.000  0.000  0.000  1.0
  Co  Co1  1  0.000  0.000  0.500  1.0
  Se  Se2  1  0.333  0.667  0.248  1.0
  Se  Se3  1  0.667  0.333  0.752  1.0
[/CIF]
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