The structure described by BaNdAgS3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Nd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NdS6 octahedra that share corners with two equivalent Nd(1)S6 octahedra, edges with two equivalent Nd(1)S6 octahedra, and edges with four equivalent Ag(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with two equivalent Ag(1)S4 tetrahedra and edges with four equivalent Nd(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Nd(1), and one Ag(1) atom. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd2Ag2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.240
_cell_length_b   7.240
_cell_length_c   10.649
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.157
_symmetry_Int_Tables_number   1
_cell_volume   310.858
_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
  Ba  Ba0  1  0.255  0.745  0.250  1.0
  Ba  Ba1  1  0.745  0.255  0.750  1.0
  Nd  Nd2  1  0.000  0.000  0.500  1.0
  Nd  Nd3  1  0.000  0.000  0.000  1.0
  Ag  Ag4  1  0.532  0.468  0.250  1.0
  Ag  Ag5  1  0.468  0.532  0.750  1.0
  S  S6  1  0.637  0.363  0.444  1.0
  S  S7  1  0.363  0.637  0.556  1.0
  S  S8  1  0.637  0.363  0.056  1.0
  S  S9  1  0.363  0.637  0.944  1.0
  S  S10  1  0.923  0.077  0.250  1.0
  S  S11  1  0.077  0.923  0.750  1.0
[/CIF]
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The structure described by BaNdAgS3 crystallizes in the orthorhombic Cmcm space group. Ba(1) is bonded in a 8-coordinate geometry to two equivalent S(2) and six equivalent S(1) atoms. Nd(1) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form NdS6 octahedra that share corners with two equivalent Nd(1)S6 octahedra, edges with two equivalent Nd(1)S6 octahedra, and edges with four equivalent Ag(1)S4 tetrahedra. The corner-sharing octahedral tilt angles are 44°. Ag(1) is bonded to two equivalent S(1) and two equivalent S(2) atoms to form AgS4 tetrahedra that share corners with two equivalent Ag(1)S4 tetrahedra and edges with four equivalent Nd(1)S6 octahedra. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 6-coordinate geometry to three equivalent Ba(1), two equivalent Nd(1), and one Ag(1) atom. In the second S site, S(2) is bonded to two equivalent Ba(1), two equivalent Nd(1), and two equivalent Ag(1) atoms to form a mixture of distorted corner and edge-sharing SBa2Nd2Ag2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_BaNdAgS3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.240
_cell_length_b   7.240
_cell_length_c   10.649
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   146.157
_symmetry_Int_Tables_number   1
_cell_volume   310.858
_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
  Ba  Ba0  1  0.255  0.745  0.250  1.0
  Ba  Ba1  1  0.745  0.255  0.750  1.0
  Nd  Nd2  1  0.000  0.000  0.500  1.0
  Nd  Nd3  1  0.000  0.000  0.000  1.0
  Ag  Ag4  1  0.532  0.468  0.250  1.0
  Ag  Ag5  1  0.468  0.532  0.750  1.0
  S  S6  1  0.637  0.363  0.444  1.0
  S  S7  1  0.363  0.637  0.556  1.0
  S  S8  1  0.637  0.363  0.056  1.0
  S  S9  1  0.363  0.637  0.944  1.0
  S  S10  1  0.923  0.077  0.250  1.0
  S  S11  1  0.077  0.923  0.750  1.0
[/CIF]
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