The material structure described by In4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one S(1), and two equivalent S(2) atoms. In the second In site, In(2) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing InS5N octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a see-saw-like geometry to one In(2) and three equivalent In(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent In(1) and four equivalent In(2) atoms to form SIn6 octahedra that share corners with four equivalent S(2)In5 square pyramids, edges with two equivalent S(1)In6 octahedra, and edges with six equivalent S(2)In5 square pyramids. In the second S site, S(2) is bonded to two equivalent In(1) and three equivalent In(2) atoms to form SIn5 square pyramids that share corners with two equivalent S(1)In6 octahedra, edges with three equivalent S(1)In6 octahedra, and edges with four equivalent S(2)In5 square pyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_In4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.629
_cell_length_b   3.776
_cell_length_c   9.969
_cell_angle_alpha   90.000
_cell_angle_beta   50.836
_cell_angle_gamma   73.452
_symmetry_Int_Tables_number   1
_cell_volume   179.959
_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  0.252  0.874  0.654  1.0
  In  In1  1  0.748  0.126  0.346  1.0
  In  In2  1  0.572  0.714  0.135  1.0
  In  In3  1  0.428  0.286  0.865  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.777  0.611  0.800  1.0
  S  S6  1  0.223  0.389  0.200  1.0
  N  N7  1  0.544  0.728  0.361  1.0
  N  N8  1  0.456  0.272  0.639  1.0
[/CIF]
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The material structure described by In4N2S3 crystallizes in the monoclinic C2/m space group. There are two inequivalent In sites. In the first In site, In(1) is bonded in a 6-coordinate geometry to three equivalent N(1), one S(1), and two equivalent S(2) atoms. In the second In site, In(2) is bonded to one N(1), two equivalent S(1), and three equivalent S(2) atoms to form a mixture of distorted edge and corner-sharing InS5N octahedra. The corner-sharing octahedra are not tilted. N(1) is bonded in a see-saw-like geometry to one In(2) and three equivalent In(1) atoms. There are two inequivalent S sites. In the first S site, S(1) is bonded to two equivalent In(1) and four equivalent In(2) atoms to form SIn6 octahedra that share corners with four equivalent S(2)In5 square pyramids, edges with two equivalent S(1)In6 octahedra, and edges with six equivalent S(2)In5 square pyramids. In the second S site, S(2) is bonded to two equivalent In(1) and three equivalent In(2) atoms to form SIn5 square pyramids that share corners with two equivalent S(1)In6 octahedra, edges with three equivalent S(1)In6 octahedra, and edges with four equivalent S(2)In5 square pyramids. The corner-sharing octahedral tilt angles are 10°. is represented by the Crystallographic Information File (CIF) [CIF]
data_In4S3N2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.629
_cell_length_b   3.776
_cell_length_c   9.969
_cell_angle_alpha   90.000
_cell_angle_beta   50.836
_cell_angle_gamma   73.452
_symmetry_Int_Tables_number   1
_cell_volume   179.959
_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  0.252  0.874  0.654  1.0
  In  In1  1  0.748  0.126  0.346  1.0
  In  In2  1  0.572  0.714  0.135  1.0
  In  In3  1  0.428  0.286  0.865  1.0
  S  S4  1  0.000  0.000  0.000  1.0
  S  S5  1  0.777  0.611  0.800  1.0
  S  S6  1  0.223  0.389  0.200  1.0
  N  N7  1  0.544  0.728  0.361  1.0
  N  N8  1  0.456  0.272  0.639  1.0
[/CIF]
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