The material described by LiGe3SbTe5 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent Te(4) and three equivalent Te(5) atoms to form LiTe6 octahedra that share corners with three equivalent Ge(3)Te6 octahedra, corners with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Ge(3)Te6 octahedra, edges with three equivalent Sb(1)Te6 octahedra, and edges with six equivalent Li(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form GeTe6 octahedra that share corners with three equivalent Ge(2)Te6 octahedra, corners with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Ge(2)Te6 octahedra, edges with three equivalent Sb(1)Te6 octahedra, and edges with six equivalent Ge(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Ge site, Ge(2) is bonded to three equivalent Te(2) and three equivalent Te(3) atoms to form a mixture of corner and edge-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the third Ge site, Ge(3) is bonded to three equivalent Te(3) and three equivalent Te(4) atoms to form GeTe6 octahedra that share corners with three equivalent Li(1)Te6 octahedra, corners with three equivalent Ge(2)Te6 octahedra, edges with three equivalent Li(1)Te6 octahedra, edges with three equivalent Ge(2)Te6 octahedra, and edges with six equivalent Ge(3)Te6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Sb(1) is bonded to three equivalent Te(1) and three equivalent Te(5) atoms to form SbTe6 octahedra that share corners with three equivalent Li(1)Te6 octahedra, corners with three equivalent Ge(1)Te6 octahedra, edges with three equivalent Li(1)Te6 octahedra, edges with three equivalent Ge(1)Te6 octahedra, and edges with six equivalent Sb(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Ge(1) and three equivalent Sb(1) atoms to form TeGe3Sb3 octahedra that share corners with three equivalent Te(2)Ge6 octahedra, corners with three equivalent Te(5)Li3Sb3 octahedra, edges with three equivalent Te(2)Ge6 octahedra, edges with three equivalent Te(5)Li3Sb3 octahedra, and edges with six equivalent Te(1)Ge3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Te site, Te(2) is bonded to three equivalent Ge(1) and three equivalent Ge(2) atoms to form TeGe6 octahedra that share corners with three equivalent Te(1)Ge3Sb3 octahedra, corners with three equivalent Te(3)Ge6 octahedra, edges with three equivalent Te(1)Ge3Sb3 octahedra, edges with three equivalent Te(3)Ge6 octahedra, and edges with six equivalent Te(2)Ge6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Te site, Te(3) is bonded to three equivalent Ge(2) and three equivalent Ge(3) atoms to form TeGe6 octahedra that share corners with three equivalent Te(2)Ge6 octahedra, corners with three equivalent Te(4)Li3Ge3 octahedra, edges with three equivalent Te(2)Ge6 octahedra, edges with three equivalent Te(4)Li3Ge3 octahedra, and edges with six equivalent Te(3)Ge6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the fourth Te site, Te(4) is bonded to three equivalent Li(1) and three equivalent Ge(3) atoms to form TeLi3Ge3 octahedra that share corners with three equivalent Te(3)Ge6 octahedra, corners with three equivalent Te(5)Li3Sb3 octahedra, edges with three equivalent Te(3)Ge6 octahedra, edges with three equivalent Te(5)Li3Sb3 octahedra, and edges with six equivalent Te(4)Li3Ge3 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fifth Te site, Te(5) is bonded to three equivalent Li(1) and three equivalent Sb(1) atoms to form distorted TeLi3Sb3 octahedra that share corners with three equivalent Te(1)Ge3Sb3 octahedra, corners with three equivalent Te(4)Li3Ge3 octahedra, edges with three equivalent Te(1)Ge3Sb3 octahedra, edges with three equivalent Te(4)Li3Ge3 octahedra, and edges with six equivalent Te(5)Li3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiGe3SbTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.850
_cell_length_b   17.850
_cell_length_c   17.850
_cell_angle_alpha   13.781
_cell_angle_beta   13.781
_cell_angle_gamma   13.781
_symmetry_Int_Tables_number   1
_cell_volume   280.841
_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
  Li  Li0  1  0.105  0.105  0.105  1.0
  Ge  Ge1  1  0.298  0.298  0.298  1.0
  Ge  Ge2  1  0.899  0.899  0.899  1.0
  Ge  Ge3  1  0.498  0.498  0.498  1.0
  Sb  Sb4  1  0.702  0.702  0.702  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
  Te  Te6  1  0.603  0.603  0.603  1.0
  Te  Te7  1  0.203  0.203  0.203  1.0
  Te  Te8  1  0.802  0.802  0.802  1.0
  Te  Te9  1  0.403  0.403  0.403  1.0
[/CIF]
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The material described by LiGe3SbTe5 is Caswellsilverite-derived structured and crystallizes in the trigonal R3m space group. Li(1) is bonded to three equivalent Te(4) and three equivalent Te(5) atoms to form LiTe6 octahedra that share corners with three equivalent Ge(3)Te6 octahedra, corners with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Ge(3)Te6 octahedra, edges with three equivalent Sb(1)Te6 octahedra, and edges with six equivalent Li(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are three inequivalent Ge sites. In the first Ge site, Ge(1) is bonded to three equivalent Te(1) and three equivalent Te(2) atoms to form GeTe6 octahedra that share corners with three equivalent Ge(2)Te6 octahedra, corners with three equivalent Sb(1)Te6 octahedra, edges with three equivalent Ge(2)Te6 octahedra, edges with three equivalent Sb(1)Te6 octahedra, and edges with six equivalent Ge(1)Te6 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the second Ge site, Ge(2) is bonded to three equivalent Te(2) and three equivalent Te(3) atoms to form a mixture of corner and edge-sharing GeTe6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the third Ge site, Ge(3) is bonded to three equivalent Te(3) and three equivalent Te(4) atoms to form GeTe6 octahedra that share corners with three equivalent Li(1)Te6 octahedra, corners with three equivalent Ge(2)Te6 octahedra, edges with three equivalent Li(1)Te6 octahedra, edges with three equivalent Ge(2)Te6 octahedra, and edges with six equivalent Ge(3)Te6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. Sb(1) is bonded to three equivalent Te(1) and three equivalent Te(5) atoms to form SbTe6 octahedra that share corners with three equivalent Li(1)Te6 octahedra, corners with three equivalent Ge(1)Te6 octahedra, edges with three equivalent Li(1)Te6 octahedra, edges with three equivalent Ge(1)Te6 octahedra, and edges with six equivalent Sb(1)Te6 octahedra. The corner-sharing octahedra are not tilted. There are five inequivalent Te sites. In the first Te site, Te(1) is bonded to three equivalent Ge(1) and three equivalent Sb(1) atoms to form TeGe3Sb3 octahedra that share corners with three equivalent Te(2)Ge6 octahedra, corners with three equivalent Te(5)Li3Sb3 octahedra, edges with three equivalent Te(2)Ge6 octahedra, edges with three equivalent Te(5)Li3Sb3 octahedra, and edges with six equivalent Te(1)Ge3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Te site, Te(2) is bonded to three equivalent Ge(1) and three equivalent Ge(2) atoms to form TeGe6 octahedra that share corners with three equivalent Te(1)Ge3Sb3 octahedra, corners with three equivalent Te(3)Ge6 octahedra, edges with three equivalent Te(1)Ge3Sb3 octahedra, edges with three equivalent Te(3)Ge6 octahedra, and edges with six equivalent Te(2)Ge6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Te site, Te(3) is bonded to three equivalent Ge(2) and three equivalent Ge(3) atoms to form TeGe6 octahedra that share corners with three equivalent Te(2)Ge6 octahedra, corners with three equivalent Te(4)Li3Ge3 octahedra, edges with three equivalent Te(2)Ge6 octahedra, edges with three equivalent Te(4)Li3Ge3 octahedra, and edges with six equivalent Te(3)Ge6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the fourth Te site, Te(4) is bonded to three equivalent Li(1) and three equivalent Ge(3) atoms to form TeLi3Ge3 octahedra that share corners with three equivalent Te(3)Ge6 octahedra, corners with three equivalent Te(5)Li3Sb3 octahedra, edges with three equivalent Te(3)Ge6 octahedra, edges with three equivalent Te(5)Li3Sb3 octahedra, and edges with six equivalent Te(4)Li3Ge3 octahedra. The corner-sharing octahedral tilt angles range from 3-8°. In the fifth Te site, Te(5) is bonded to three equivalent Li(1) and three equivalent Sb(1) atoms to form distorted TeLi3Sb3 octahedra that share corners with three equivalent Te(1)Ge3Sb3 octahedra, corners with three equivalent Te(4)Li3Ge3 octahedra, edges with three equivalent Te(1)Ge3Sb3 octahedra, edges with three equivalent Te(4)Li3Ge3 octahedra, and edges with six equivalent Te(5)Li3Sb3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiGe3SbTe5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   17.850
_cell_length_b   17.850
_cell_length_c   17.850
_cell_angle_alpha   13.781
_cell_angle_beta   13.781
_cell_angle_gamma   13.781
_symmetry_Int_Tables_number   1
_cell_volume   280.841
_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
  Li  Li0  1  0.105  0.105  0.105  1.0
  Ge  Ge1  1  0.298  0.298  0.298  1.0
  Ge  Ge2  1  0.899  0.899  0.899  1.0
  Ge  Ge3  1  0.498  0.498  0.498  1.0
  Sb  Sb4  1  0.702  0.702  0.702  1.0
  Te  Te5  1  0.000  0.000  0.000  1.0
  Te  Te6  1  0.603  0.603  0.603  1.0
  Te  Te7  1  0.203  0.203  0.203  1.0
  Te  Te8  1  0.802  0.802  0.802  1.0
  Te  Te9  1  0.403  0.403  0.403  1.0
[/CIF]
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