The material structure described by In4Sb1Te3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Sb(1), two equivalent Te(1), and two equivalent Te(2) atoms to form InSb2Te4 octahedra that share corners with six equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(1)Sb2Te4 octahedra, and edges with eight equivalent In(2)SbTe5 octahedra. The corner-sharing octahedra are not tilted. In the second In site, In(2) is bonded to one Sb(1), one Te(2), and four equivalent Te(1) atoms to form InSbTe5 octahedra that share corners with six equivalent In(2)SbTe5 octahedra, edges with four equivalent In(2)SbTe5 octahedra, and edges with eight equivalent In(1)Sb2Te4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Sb(1) is bonded to two equivalent In(2) and four equivalent In(1) atoms to form SbIn6 octahedra that share corners with two equivalent Te(2)In6 octahedra, corners with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(2)In6 octahedra, and edges with eight equivalent Te(1)In6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent In(1) and four equivalent In(2) atoms to form TeIn6 octahedra that share corners with six equivalent Te(1)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(1)In6 octahedra, and edges with four equivalent Te(2)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Te site, Te(2) is bonded to two equivalent In(2) and four equivalent In(1) atoms to form TeIn6 octahedra that share corners with two equivalent Sb(1)In6 octahedra, corners with four equivalent Te(2)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, and edges with eight equivalent Te(1)In6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_In4SbTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.612
_cell_length_b   7.612
_cell_length_c   7.612
_cell_angle_alpha   131.295
_cell_angle_beta   131.295
_cell_angle_gamma   71.346
_symmetry_Int_Tables_number   1
_cell_volume   243.690
_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
  In  In0  1  0.500  0.000  0.500  1.0
  In  In1  1  0.000  0.500  0.500  1.0
  In  In2  1  0.748  0.748  0.000  1.0
  In  In3  1  0.252  0.252  0.000  1.0
  Sb  Sb4  1  0.500  0.500  0.000  1.0
  Te  Te5  1  0.250  0.750  0.500  1.0
  Te  Te6  1  0.750  0.250  0.500  1.0
  Te  Te7  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by In4Sb1Te3 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent In sites. In the first In site, In(1) is bonded to two equivalent Sb(1), two equivalent Te(1), and two equivalent Te(2) atoms to form InSb2Te4 octahedra that share corners with six equivalent In(1)Sb2Te4 octahedra, edges with four equivalent In(1)Sb2Te4 octahedra, and edges with eight equivalent In(2)SbTe5 octahedra. The corner-sharing octahedra are not tilted. In the second In site, In(2) is bonded to one Sb(1), one Te(2), and four equivalent Te(1) atoms to form InSbTe5 octahedra that share corners with six equivalent In(2)SbTe5 octahedra, edges with four equivalent In(2)SbTe5 octahedra, and edges with eight equivalent In(1)Sb2Te4 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. Sb(1) is bonded to two equivalent In(2) and four equivalent In(1) atoms to form SbIn6 octahedra that share corners with two equivalent Te(2)In6 octahedra, corners with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(2)In6 octahedra, and edges with eight equivalent Te(1)In6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Te sites. In the first Te site, Te(1) is bonded to two equivalent In(1) and four equivalent In(2) atoms to form TeIn6 octahedra that share corners with six equivalent Te(1)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, edges with four equivalent Te(1)In6 octahedra, and edges with four equivalent Te(2)In6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Te site, Te(2) is bonded to two equivalent In(2) and four equivalent In(1) atoms to form TeIn6 octahedra that share corners with two equivalent Sb(1)In6 octahedra, corners with four equivalent Te(2)In6 octahedra, edges with four equivalent Sb(1)In6 octahedra, and edges with eight equivalent Te(1)In6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_In4SbTe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.612
_cell_length_b   7.612
_cell_length_c   7.612
_cell_angle_alpha   131.295
_cell_angle_beta   131.295
_cell_angle_gamma   71.346
_symmetry_Int_Tables_number   1
_cell_volume   243.690
_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
  In  In0  1  0.500  0.000  0.500  1.0
  In  In1  1  0.000  0.500  0.500  1.0
  In  In2  1  0.748  0.748  0.000  1.0
  In  In3  1  0.252  0.252  0.000  1.0
  Sb  Sb4  1  0.500  0.500  0.000  1.0
  Te  Te5  1  0.250  0.750  0.500  1.0
  Te  Te6  1  0.750  0.250  0.500  1.0
  Te  Te7  1  0.000  0.000  0.000  1.0
[/CIF]
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