The compound described by Na4PbGe2S6 crystallizes in the monoclinic C2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Na(4)S6 octahedra, corners with two equivalent Pb(1)S6 octahedra, edges with two equivalent Na(4)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, edges with three equivalent Na(2)S6 octahedra, and edges with three equivalent Na(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Na site, Na(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Na(4)S6 octahedra, corners with two equivalent Pb(1)S6 octahedra, edges with two equivalent Na(4)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Na(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the third Na site, Na(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Na(4)S6 octahedra, corners with two equivalent Pb(1)S6 octahedra, edges with two equivalent Na(4)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Na(2)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Na site, Na(4) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with two equivalent Na(2)S6 octahedra, corners with two equivalent Na(3)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, edges with two equivalent Na(2)S6 octahedra, edges with two equivalent Na(3)S6 octahedra, and edges with three equivalent Pb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Pb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form PbS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with two equivalent Na(2)S6 octahedra, corners with two equivalent Na(3)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, edges with two equivalent Na(2)S6 octahedra, edges with two equivalent Na(3)S6 octahedra, and edges with three equivalent Na(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Pb(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the second S site, S(2) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Pb(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the third S site, S(3) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Pb(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedral tilt angles range from 0-89°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Ge2PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   6.898
_cell_length_c   7.836
_cell_angle_alpha   81.554
_cell_angle_beta   81.554
_cell_angle_gamma   119.757
_symmetry_Int_Tables_number   1
_cell_volume   309.538
_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
  Na  Na0  1  0.821  0.179  0.000  1.0
  Na  Na1  1  0.179  0.821  0.000  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.665  0.335  0.500  1.0
  Ge  Ge4  1  0.052  0.052  0.338  1.0
  Ge  Ge5  1  0.948  0.948  0.662  1.0
  Pb  Pb6  1  0.335  0.665  0.500  1.0
  S  S7  1  0.083  0.393  0.249  1.0
  S  S8  1  0.393  0.082  0.249  1.0
  S  S9  1  0.918  0.607  0.751  1.0
  S  S10  1  0.607  0.917  0.751  1.0
  S  S11  1  0.775  0.775  0.247  1.0
  S  S12  1  0.225  0.225  0.753  1.0
[/CIF]
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The compound described by Na4PbGe2S6 crystallizes in the monoclinic C2 space group. There are four inequivalent Na sites. In the first Na site, Na(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Na(4)S6 octahedra, corners with two equivalent Pb(1)S6 octahedra, edges with two equivalent Na(4)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, edges with three equivalent Na(2)S6 octahedra, and edges with three equivalent Na(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the second Na site, Na(2) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Na(4)S6 octahedra, corners with two equivalent Pb(1)S6 octahedra, edges with two equivalent Na(4)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Na(3)S6 octahedra. The corner-sharing octahedral tilt angles range from 7-8°. In the third Na site, Na(3) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Na(4)S6 octahedra, corners with two equivalent Pb(1)S6 octahedra, edges with two equivalent Na(4)S6 octahedra, edges with two equivalent Pb(1)S6 octahedra, edges with three equivalent Na(1)S6 octahedra, and edges with three equivalent Na(2)S6 octahedra. The corner-sharing octahedral tilt angles are 6°. In the fourth Na site, Na(4) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form NaS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with two equivalent Na(2)S6 octahedra, corners with two equivalent Na(3)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, edges with two equivalent Na(2)S6 octahedra, edges with two equivalent Na(3)S6 octahedra, and edges with three equivalent Pb(1)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Pb(1) is bonded to two equivalent S(1), two equivalent S(2), and two equivalent S(3) atoms to form PbS6 octahedra that share corners with two equivalent Na(1)S6 octahedra, corners with two equivalent Na(2)S6 octahedra, corners with two equivalent Na(3)S6 octahedra, edges with two equivalent Na(1)S6 octahedra, edges with two equivalent Na(2)S6 octahedra, edges with two equivalent Na(3)S6 octahedra, and edges with three equivalent Na(4)S6 octahedra. The corner-sharing octahedral tilt angles range from 6-8°. Ge(1) is bonded in a distorted trigonal non-coplanar geometry to one S(1), one S(2), and one S(3) atom. There are three inequivalent S sites. In the first S site, S(1) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Pb(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the second S site, S(2) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Pb(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedral tilt angles range from 0-89°. In the third S site, S(3) is bonded to one Na(1), one Na(2), one Na(3), one Na(4), one Pb(1), and one Ge(1) atom to form a mixture of distorted corner and edge-sharing SNa4GePb octahedra. The corner-sharing octahedral tilt angles range from 0-89°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Ge2PbS6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.898
_cell_length_b   6.898
_cell_length_c   7.836
_cell_angle_alpha   81.554
_cell_angle_beta   81.554
_cell_angle_gamma   119.757
_symmetry_Int_Tables_number   1
_cell_volume   309.538
_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
  Na  Na0  1  0.821  0.179  0.000  1.0
  Na  Na1  1  0.179  0.821  0.000  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Na  Na3  1  0.665  0.335  0.500  1.0
  Ge  Ge4  1  0.052  0.052  0.338  1.0
  Ge  Ge5  1  0.948  0.948  0.662  1.0
  Pb  Pb6  1  0.335  0.665  0.500  1.0
  S  S7  1  0.083  0.393  0.249  1.0
  S  S8  1  0.393  0.082  0.249  1.0
  S  S9  1  0.918  0.607  0.751  1.0
  S  S10  1  0.607  0.917  0.751  1.0
  S  S11  1  0.775  0.775  0.247  1.0
  S  S12  1  0.225  0.225  0.753  1.0
[/CIF]
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