The material structure described by CoSbTe is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Sb(1) and four equivalent Te(1) atoms to form CoSb2Te4 octahedra that share corners with eight equivalent Co(2)Sb4Te2 octahedra and edges with two equivalent Co(1)Sb2Te4 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Co site, Co(2) is bonded to four equivalent Sb(1) and two equivalent Te(1) atoms to form CoSb4Te2 octahedra that share corners with eight equivalent Co(1)Sb2Te4 octahedra and edges with two equivalent Co(2)Sb4Te2 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. Sb(1) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Co(2), and one Sb(1) atom. Te(1) is bonded in a 3-coordinate geometry to one Co(2) and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoSbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.811
_cell_length_b   5.269
_cell_length_c   6.231
_cell_angle_alpha   91.219
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.077
_cell_formula_units_Z   2
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  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  Sb  Sb2  1  0.500  0.719  0.136  1.0
  Sb  Sb3  1  0.500  0.281  0.864  1.0
  Te  Te4  1  0.000  0.224  0.357  1.0
  Te  Te5  1  0.000  0.776  0.643  1.0
[/CIF]
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The material structure described by CoSbTe is Marcasite-derived structured and crystallizes in the monoclinic P2/m space group. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent Sb(1) and four equivalent Te(1) atoms to form CoSb2Te4 octahedra that share corners with eight equivalent Co(2)Sb4Te2 octahedra and edges with two equivalent Co(1)Sb2Te4 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. In the second Co site, Co(2) is bonded to four equivalent Sb(1) and two equivalent Te(1) atoms to form CoSb4Te2 octahedra that share corners with eight equivalent Co(1)Sb2Te4 octahedra and edges with two equivalent Co(2)Sb4Te2 octahedra. The corner-sharing octahedral tilt angles range from 55-56°. Sb(1) is bonded in a 4-coordinate geometry to one Co(1), two equivalent Co(2), and one Sb(1) atom. Te(1) is bonded in a 3-coordinate geometry to one Co(2) and two equivalent Co(1) atoms. is represented by the Crystallographic Information File (CIF) [CIF]
data_CoSbTe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.811
_cell_length_b   5.269
_cell_length_c   6.231
_cell_angle_alpha   91.219
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   125.077
_cell_formula_units_Z   2
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  0.500  1.0
  Co  Co1  1  0.000  0.000  0.000  1.0
  Sb  Sb2  1  0.500  0.719  0.136  1.0
  Sb  Sb3  1  0.500  0.281  0.864  1.0
  Te  Te4  1  0.000  0.224  0.357  1.0
  Te  Te5  1  0.000  0.776  0.643  1.0
[/CIF]
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