The material described by NdCrOS2 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 3-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent O(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to four equivalent S(2) and two equivalent O(1) atoms to form distorted CrS4O2 octahedra that share corners with four equivalent Cr(2)S6 octahedra and edges with two equivalent Cr(1)S4O2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Cr site, Cr(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with four equivalent Cr(1)S4O2 octahedra and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Cr(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Nd(1), one Cr(2), and two equivalent Cr(1) atoms. O(1) is bonded to three equivalent Nd(1) and one Cr(1) atom to form a mixture of edge and corner-sharing ONd3Cr tetrahedra. is represented by the CIF card [CIF]
data_NdCrS2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.111
_cell_length_b   6.111
_cell_length_c   7.982
_cell_angle_alpha   89.918
_cell_angle_beta   89.918
_cell_angle_gamma   35.546
_symmetry_Int_Tables_number   1
_cell_volume   173.291
_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
  Nd  Nd0  1  0.266  0.266  0.294  1.0
  Nd  Nd1  1  0.734  0.734  0.706  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.137  0.137  0.971  1.0
  S  S5  1  0.455  0.455  0.698  1.0
  S  S6  1  0.545  0.545  0.302  1.0
  S  S7  1  0.863  0.863  0.029  1.0
  O  O8  1  0.833  0.833  0.439  1.0
  O  O9  1  0.167  0.167  0.561  1.0
[/CIF]
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The material described by NdCrOS2 crystallizes in the monoclinic C2/m space group. Nd(1) is bonded in a 3-coordinate geometry to three equivalent S(1), three equivalent S(2), and three equivalent O(1) atoms. There are two inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to four equivalent S(2) and two equivalent O(1) atoms to form distorted CrS4O2 octahedra that share corners with four equivalent Cr(2)S6 octahedra and edges with two equivalent Cr(1)S4O2 octahedra. The corner-sharing octahedral tilt angles are 55°. In the second Cr site, Cr(2) is bonded to two equivalent S(2) and four equivalent S(1) atoms to form CrS6 octahedra that share corners with four equivalent Cr(1)S4O2 octahedra and edges with two equivalent Cr(2)S6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are two inequivalent S sites. In the first S site, S(1) is bonded in a 5-coordinate geometry to three equivalent Nd(1) and two equivalent Cr(2) atoms. In the second S site, S(2) is bonded in a 6-coordinate geometry to three equivalent Nd(1), one Cr(2), and two equivalent Cr(1) atoms. O(1) is bonded to three equivalent Nd(1) and one Cr(1) atom to form a mixture of edge and corner-sharing ONd3Cr tetrahedra. is represented by the CIF card [CIF]
data_NdCrS2O
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.111
_cell_length_b   6.111
_cell_length_c   7.982
_cell_angle_alpha   89.918
_cell_angle_beta   89.918
_cell_angle_gamma   35.546
_symmetry_Int_Tables_number   1
_cell_volume   173.291
_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
  Nd  Nd0  1  0.266  0.266  0.294  1.0
  Nd  Nd1  1  0.734  0.734  0.706  1.0
  Cr  Cr2  1  0.000  0.000  0.500  1.0
  Cr  Cr3  1  0.500  0.500  0.000  1.0
  S  S4  1  0.137  0.137  0.971  1.0
  S  S5  1  0.455  0.455  0.698  1.0
  S  S6  1  0.545  0.545  0.302  1.0
  S  S7  1  0.863  0.863  0.029  1.0
  O  O8  1  0.833  0.833  0.439  1.0
  O  O9  1  0.167  0.167  0.561  1.0
[/CIF]
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