The compound described by Sc5NCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one Cl(4), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted ScNCl5 octahedra that share  a cornercorner with one Sc(1)NCl5 octahedra, corners with two equivalent Sc(3)Cl6 octahedra, edges with two equivalent Sc(1)NCl5 octahedra, and edges with four equivalent Sc(2)N2Cl4 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. In the second Sc site, Sc(2) 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(3)Cl6 octahedra, corners with two equivalent Sc(2)N2Cl4 octahedra, edges with three equivalent Sc(2)N2Cl4 octahedra, and edges with four equivalent Sc(1)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. In the third Sc site, Sc(3) is bonded to two equivalent Cl(1) and four equivalent Cl(4) atoms to form ScCl6 octahedra that share corners with four equivalent Sc(2)N2Cl4 octahedra, corners with four equivalent Sc(1)NCl5 octahedra, and edges with two equivalent Sc(3)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. N(1) is bonded to two equivalent Sc(1) and four equivalent Sc(2) atoms to form edge-sharing NSc6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Sc(3) and two equivalent Sc(2) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Sc(2) and two equivalent Sc(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted T-shaped geometry to one Sc(2) and two equivalent Sc(1) atoms. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Sc(1) and two equivalent Sc(3) atoms. is represented by the CIF card [CIF]
data_Sc5NCl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.123
_cell_length_b   9.123
_cell_length_c   12.043
_cell_angle_alpha   50.859
_cell_angle_beta   50.859
_cell_angle_gamma   22.131
_symmetry_Int_Tables_number   1
_cell_volume   289.113
_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
  Sc  Sc0  1  0.158  0.158  0.330  1.0
  Sc  Sc1  1  0.842  0.842  0.670  1.0
  Sc  Sc2  1  0.511  0.511  0.611  1.0
  Sc  Sc3  1  0.489  0.489  0.389  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  N  N5  1  0.000  0.000  0.500  1.0
  Cl  Cl6  1  0.972  0.972  0.238  1.0
  Cl  Cl7  1  0.028  0.028  0.762  1.0
  Cl  Cl8  1  0.671  0.671  0.165  1.0
  Cl  Cl9  1  0.329  0.329  0.835  1.0
  Cl  Cl10  1  0.302  0.302  0.563  1.0
  Cl  Cl11  1  0.698  0.698  0.437  1.0
  Cl  Cl12  1  0.633  0.633  0.894  1.0
  Cl  Cl13  1  0.367  0.367  0.106  1.0
[/CIF]
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The compound described by Sc5NCl8 is beta Vanadium nitride-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), one Cl(4), two equivalent Cl(2), and two equivalent Cl(3) atoms to form distorted ScNCl5 octahedra that share  a cornercorner with one Sc(1)NCl5 octahedra, corners with two equivalent Sc(3)Cl6 octahedra, edges with two equivalent Sc(1)NCl5 octahedra, and edges with four equivalent Sc(2)N2Cl4 octahedra. The corner-sharing octahedral tilt angles range from 0-45°. In the second Sc site, Sc(2) 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(3)Cl6 octahedra, corners with two equivalent Sc(2)N2Cl4 octahedra, edges with three equivalent Sc(2)N2Cl4 octahedra, and edges with four equivalent Sc(1)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-43°. In the third Sc site, Sc(3) is bonded to two equivalent Cl(1) and four equivalent Cl(4) atoms to form ScCl6 octahedra that share corners with four equivalent Sc(2)N2Cl4 octahedra, corners with four equivalent Sc(1)NCl5 octahedra, and edges with two equivalent Sc(3)Cl6 octahedra. The corner-sharing octahedral tilt angles range from 43-45°. N(1) is bonded to two equivalent Sc(1) and four equivalent Sc(2) atoms to form edge-sharing NSc6 octahedra. There are four inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Sc(3) and two equivalent Sc(2) atoms. In the second Cl site, Cl(2) is bonded in a distorted T-shaped geometry to one Sc(2) and two equivalent Sc(1) atoms. In the third Cl site, Cl(3) is bonded in a distorted T-shaped geometry to one Sc(2) and two equivalent Sc(1) atoms. In the fourth Cl site, Cl(4) is bonded in a 3-coordinate geometry to one Sc(1) and two equivalent Sc(3) atoms. is represented by the CIF card [CIF]
data_Sc5NCl8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.123
_cell_length_b   9.123
_cell_length_c   12.043
_cell_angle_alpha   50.859
_cell_angle_beta   50.859
_cell_angle_gamma   22.131
_symmetry_Int_Tables_number   1
_cell_volume   289.113
_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
  Sc  Sc0  1  0.158  0.158  0.330  1.0
  Sc  Sc1  1  0.842  0.842  0.670  1.0
  Sc  Sc2  1  0.511  0.511  0.611  1.0
  Sc  Sc3  1  0.489  0.489  0.389  1.0
  Sc  Sc4  1  0.000  0.000  0.000  1.0
  N  N5  1  0.000  0.000  0.500  1.0
  Cl  Cl6  1  0.972  0.972  0.238  1.0
  Cl  Cl7  1  0.028  0.028  0.762  1.0
  Cl  Cl8  1  0.671  0.671  0.165  1.0
  Cl  Cl9  1  0.329  0.329  0.835  1.0
  Cl  Cl10  1  0.302  0.302  0.563  1.0
  Cl  Cl11  1  0.698  0.698  0.437  1.0
  Cl  Cl12  1  0.633  0.633  0.894  1.0
  Cl  Cl13  1  0.367  0.367  0.106  1.0
[/CIF]
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