The crystal structure described by Sc4NCl6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1), one Cl(2), one Cl(3), and two equivalent Cl(1) atoms to form ScN2Cl4 octahedra that share corners with two equivalent Sc(1)N2Cl4 octahedra, corners with two equivalent Sc(2)NCl5 octahedra, edges with three equivalent Sc(1)N2Cl4 octahedra, and edges with four equivalent Sc(2)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. In the second Sc site, Sc(2) is bonded to one N(1), one Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted ScNCl5 octahedra that share  a cornercorner with one Sc(2)NCl5 octahedra, corners with two equivalent Sc(1)N2Cl4 octahedra, edges with two equivalent Sc(2)NCl5 octahedra, and edges with four equivalent Sc(1)N2Cl4 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. N(1) is bonded to two equivalent Sc(2) and four equivalent Sc(1) atoms to form edge-sharing NSc6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one Sc(2) and two equivalent Sc(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Sc(2) atoms. In the third Cl site, Cl(3) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Sc(2) atoms. is represented by the CIF file [CIF]
data_Sc4NCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.492
_cell_length_b   11.558
_cell_length_c   12.064
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   486.935
_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
  Sc  Sc0  1  1.000  0.101  0.078  1.0
  Sc  Sc1  1  0.000  0.899  0.922  1.0
  Sc  Sc2  1  0.000  0.601  0.422  1.0
  Sc  Sc3  1  0.000  0.399  0.578  1.0
  Sc  Sc4  1  0.500  0.120  0.856  1.0
  Sc  Sc5  1  0.500  0.880  0.144  1.0
  Sc  Sc6  1  0.500  0.620  0.644  1.0
  Sc  Sc7  1  0.500  0.380  0.356  1.0
  N  N8  1  0.500  1.000  0.000  1.0
  N  N9  1  0.500  0.500  0.500  1.0
  Cl  Cl10  1  0.500  0.266  0.677  1.0
  Cl  Cl11  1  0.500  0.734  0.323  1.0
  Cl  Cl12  1  0.500  0.766  0.823  1.0
  Cl  Cl13  1  0.500  0.234  0.177  1.0
  Cl  Cl14  1  1.000  0.260  0.930  1.0
  Cl  Cl15  1  0.000  0.740  0.070  1.0
  Cl  Cl16  1  0.000  0.485  0.241  1.0
  Cl  Cl17  1  1.000  0.515  0.759  1.0
  Cl  Cl18  1  0.000  0.985  0.259  1.0
  Cl  Cl19  1  1.000  0.015  0.741  1.0
  Cl  Cl20  1  1.000  0.240  0.430  1.0
  Cl  Cl21  1  0.000  0.760  0.570  1.0
[/CIF]
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The crystal structure described by Sc4NCl6 is trigonal omega-derived structured and crystallizes in the orthorhombic Pbam space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent N(1), one Cl(2), one Cl(3), and two equivalent Cl(1) atoms to form ScN2Cl4 octahedra that share corners with two equivalent Sc(1)N2Cl4 octahedra, corners with two equivalent Sc(2)NCl5 octahedra, edges with three equivalent Sc(1)N2Cl4 octahedra, and edges with four equivalent Sc(2)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. In the second Sc site, Sc(2) is bonded to one N(1), one Cl(1), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted ScNCl5 octahedra that share  a cornercorner with one Sc(2)NCl5 octahedra, corners with two equivalent Sc(1)N2Cl4 octahedra, edges with two equivalent Sc(2)NCl5 octahedra, and edges with four equivalent Sc(1)N2Cl4 octahedra. The corner-sharing octahedral tilt angles range from 0-44°. N(1) is bonded to two equivalent Sc(2) and four equivalent Sc(1) atoms to form edge-sharing NSc6 octahedra. There are three inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a distorted T-shaped geometry to one Sc(2) and two equivalent Sc(1) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Sc(2) atoms. In the third Cl site, Cl(3) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Sc(2) atoms. is represented by the CIF file [CIF]
data_Sc4NCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.492
_cell_length_b   11.558
_cell_length_c   12.064
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   486.935
_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
  Sc  Sc0  1  1.000  0.101  0.078  1.0
  Sc  Sc1  1  0.000  0.899  0.922  1.0
  Sc  Sc2  1  0.000  0.601  0.422  1.0
  Sc  Sc3  1  0.000  0.399  0.578  1.0
  Sc  Sc4  1  0.500  0.120  0.856  1.0
  Sc  Sc5  1  0.500  0.880  0.144  1.0
  Sc  Sc6  1  0.500  0.620  0.644  1.0
  Sc  Sc7  1  0.500  0.380  0.356  1.0
  N  N8  1  0.500  1.000  0.000  1.0
  N  N9  1  0.500  0.500  0.500  1.0
  Cl  Cl10  1  0.500  0.266  0.677  1.0
  Cl  Cl11  1  0.500  0.734  0.323  1.0
  Cl  Cl12  1  0.500  0.766  0.823  1.0
  Cl  Cl13  1  0.500  0.234  0.177  1.0
  Cl  Cl14  1  1.000  0.260  0.930  1.0
  Cl  Cl15  1  0.000  0.740  0.070  1.0
  Cl  Cl16  1  0.000  0.485  0.241  1.0
  Cl  Cl17  1  1.000  0.515  0.759  1.0
  Cl  Cl18  1  0.000  0.985  0.259  1.0
  Cl  Cl19  1  1.000  0.015  0.741  1.0
  Cl  Cl20  1  1.000  0.240  0.430  1.0
  Cl  Cl21  1  0.000  0.760  0.570  1.0
[/CIF]
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