The compound described by PbSn4Te5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. Pb(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form PbTe6 octahedra that share corners with two equivalent Sn(2)Te6 octahedra, corners with four equivalent Pb(1)Te6 octahedra, edges with four equivalent Pb(1)Te6 octahedra, and edges with eight equivalent Sn(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Te(2), one Te(3), and four equivalent Te(1) atoms to form SnTe6 octahedra that share  a cornercorner with one Sn(2)Te6 octahedra, corners with five equivalent Sn(1)Te6 octahedra, edges with four equivalent Pb(1)Te6 octahedra, edges with four equivalent Sn(1)Te6 octahedra, and edges with four equivalent Sn(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Sn site, Sn(2) is bonded to one Te(1) and five equivalent Te(3) atoms to form SnTe6 octahedra that share  a cornercorner with one Pb(1)Te6 octahedra,  a cornercorner with one Sn(1)Te6 octahedra, corners with four equivalent Sn(2)Te6 octahedra, edges with four equivalent Sn(1)Te6 octahedra, and edges with eight equivalent Sn(2)Te6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Pb(1), one Sn(2), and four equivalent Sn(1) atoms to form TeSn5Pb octahedra that share  a cornercorner with one Te(3)Sn6 octahedra, corners with five equivalent Te(1)Sn5Pb octahedra, edges with four equivalent Te(2)Sn2Pb4 octahedra, edges with four equivalent Te(1)Sn5Pb octahedra, and edges with four equivalent Te(3)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Te site, Te(2) is bonded to four equivalent Pb(1) and two equivalent Sn(1) atoms to form TeSn2Pb4 octahedra that share corners with two equivalent Te(3)Sn6 octahedra, corners with four equivalent Te(2)Sn2Pb4 octahedra, edges with four equivalent Te(2)Sn2Pb4 octahedra, and edges with eight equivalent Te(1)Sn5Pb octahedra. The corner-sharing octahedra are not tilted. In the third Te site, Te(3) is bonded to one Sn(1) and five equivalent Sn(2) atoms to form TeSn6 octahedra that share  a cornercorner with one Te(2)Sn2Pb4 octahedra,  a cornercorner with one Te(1)Sn5Pb octahedra, corners with four equivalent Te(3)Sn6 octahedra, edges with four equivalent Te(1)Sn5Pb octahedra, and edges with eight equivalent Te(3)Sn6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Sn4Te5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.637
_cell_length_b   16.637
_cell_length_c   16.637
_cell_angle_alpha   164.350
_cell_angle_beta   164.350
_cell_angle_gamma   22.202
_symmetry_Int_Tables_number   1
_cell_volume   335.054
_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
  Sn  Sn0  1  0.400  0.400  0.000  1.0
  Sn  Sn1  1  0.800  0.800  0.000  1.0
  Sn  Sn2  1  0.200  0.200  0.000  1.0
  Sn  Sn3  1  0.600  0.600  0.000  1.0
  Te  Te4  1  0.101  0.101  0.000  1.0
  Te  Te5  1  0.500  0.500  0.000  1.0
  Te  Te6  1  0.899  0.899  0.000  1.0
  Te  Te7  1  0.300  0.300  0.000  1.0
  Te  Te8  1  0.700  0.700  0.000  1.0
  Pb  Pb9  1  0.000  0.000  0.000  1.0
[/CIF]
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The compound described by PbSn4Te5 is Caswellsilverite-like structured and crystallizes in the tetragonal I4/mmm space group. Pb(1) is bonded to two equivalent Te(1) and four equivalent Te(2) atoms to form PbTe6 octahedra that share corners with two equivalent Sn(2)Te6 octahedra, corners with four equivalent Pb(1)Te6 octahedra, edges with four equivalent Pb(1)Te6 octahedra, and edges with eight equivalent Sn(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are two inequivalent Sn sites. In the first Sn site, Sn(1) is bonded to one Te(2), one Te(3), and four equivalent Te(1) atoms to form SnTe6 octahedra that share  a cornercorner with one Sn(2)Te6 octahedra, corners with five equivalent Sn(1)Te6 octahedra, edges with four equivalent Pb(1)Te6 octahedra, edges with four equivalent Sn(1)Te6 octahedra, and edges with four equivalent Sn(2)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Sn site, Sn(2) is bonded to one Te(1) and five equivalent Te(3) atoms to form SnTe6 octahedra that share  a cornercorner with one Pb(1)Te6 octahedra,  a cornercorner with one Sn(1)Te6 octahedra, corners with four equivalent Sn(2)Te6 octahedra, edges with four equivalent Sn(1)Te6 octahedra, and edges with eight equivalent Sn(2)Te6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent Te sites. In the first Te site, Te(1) is bonded to one Pb(1), one Sn(2), and four equivalent Sn(1) atoms to form TeSn5Pb octahedra that share  a cornercorner with one Te(3)Sn6 octahedra, corners with five equivalent Te(1)Sn5Pb octahedra, edges with four equivalent Te(2)Sn2Pb4 octahedra, edges with four equivalent Te(1)Sn5Pb octahedra, and edges with four equivalent Te(3)Sn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Te site, Te(2) is bonded to four equivalent Pb(1) and two equivalent Sn(1) atoms to form TeSn2Pb4 octahedra that share corners with two equivalent Te(3)Sn6 octahedra, corners with four equivalent Te(2)Sn2Pb4 octahedra, edges with four equivalent Te(2)Sn2Pb4 octahedra, and edges with eight equivalent Te(1)Sn5Pb octahedra. The corner-sharing octahedra are not tilted. In the third Te site, Te(3) is bonded to one Sn(1) and five equivalent Sn(2) atoms to form TeSn6 octahedra that share  a cornercorner with one Te(2)Sn2Pb4 octahedra,  a cornercorner with one Te(1)Sn5Pb octahedra, corners with four equivalent Te(3)Sn6 octahedra, edges with four equivalent Te(1)Sn5Pb octahedra, and edges with eight equivalent Te(3)Sn6 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Sn4Te5Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   16.637
_cell_length_b   16.637
_cell_length_c   16.637
_cell_angle_alpha   164.350
_cell_angle_beta   164.350
_cell_angle_gamma   22.202
_symmetry_Int_Tables_number   1
_cell_volume   335.054
_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
  Sn  Sn0  1  0.400  0.400  0.000  1.0
  Sn  Sn1  1  0.800  0.800  0.000  1.0
  Sn  Sn2  1  0.200  0.200  0.000  1.0
  Sn  Sn3  1  0.600  0.600  0.000  1.0
  Te  Te4  1  0.101  0.101  0.000  1.0
  Te  Te5  1  0.500  0.500  0.000  1.0
  Te  Te6  1  0.899  0.899  0.000  1.0
  Te  Te7  1  0.300  0.300  0.000  1.0
  Te  Te8  1  0.700  0.700  0.000  1.0
  Pb  Pb9  1  0.000  0.000  0.000  1.0
[/CIF]
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