The structure described by Sc7NCl12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), two equivalent Cl(1), and three equivalent Cl(2) atoms to form distorted ScNCl5 octahedra that share corners with three equivalent Sc(1)NCl5 octahedra,  an edgeedge with one Sc(2)Cl6 octahedra, and edges with five equivalent Sc(1)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Sc site, Sc(2) is bonded to six equivalent Cl(1) atoms to form edge-sharing ScCl6 octahedra. N(1) is bonded in an octahedral geometry to six equivalent Sc(1) atoms. There are two 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 three equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Sc7NCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.052
_cell_length_b   8.052
_cell_length_c   8.052
_cell_angle_alpha   107.542
_cell_angle_beta   107.542
_cell_angle_gamma   107.542
_symmetry_Int_Tables_number   1
_cell_volume   428.198
_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  0.301  0.028  0.100  1.0
  Sc  Sc1  1  0.028  0.100  0.301  1.0
  Sc  Sc2  1  0.100  0.301  0.028  1.0
  Sc  Sc3  1  0.699  0.972  0.900  1.0
  Sc  Sc4  1  0.972  0.900  0.699  1.0
  Sc  Sc5  1  0.900  0.699  0.972  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  N  N7  1  0.000  0.000  0.000  1.0
  Cl  Cl8  1  0.461  0.382  0.153  1.0
  Cl  Cl9  1  0.382  0.153  0.461  1.0
  Cl  Cl10  1  0.153  0.461  0.382  1.0
  Cl  Cl11  1  0.539  0.618  0.847  1.0
  Cl  Cl12  1  0.618  0.847  0.539  1.0
  Cl  Cl13  1  0.847  0.539  0.618  1.0
  Cl  Cl14  1  0.225  0.687  0.077  1.0
  Cl  Cl15  1  0.077  0.225  0.687  1.0
  Cl  Cl16  1  0.687  0.077  0.225  1.0
  Cl  Cl17  1  0.775  0.313  0.923  1.0
  Cl  Cl18  1  0.923  0.775  0.313  1.0
  Cl  Cl19  1  0.313  0.923  0.775  1.0
[/CIF]
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The structure described by Sc7NCl12 is trigonal omega-derived structured and crystallizes in the trigonal R-3 space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one N(1), two equivalent Cl(1), and three equivalent Cl(2) atoms to form distorted ScNCl5 octahedra that share corners with three equivalent Sc(1)NCl5 octahedra,  an edgeedge with one Sc(2)Cl6 octahedra, and edges with five equivalent Sc(1)NCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the second Sc site, Sc(2) is bonded to six equivalent Cl(1) atoms to form edge-sharing ScCl6 octahedra. N(1) is bonded in an octahedral geometry to six equivalent Sc(1) atoms. There are two 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 three equivalent Sc(1) atoms. is represented by the CIF file [CIF]
data_Sc7NCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.052
_cell_length_b   8.052
_cell_length_c   8.052
_cell_angle_alpha   107.542
_cell_angle_beta   107.542
_cell_angle_gamma   107.542
_symmetry_Int_Tables_number   1
_cell_volume   428.198
_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  0.301  0.028  0.100  1.0
  Sc  Sc1  1  0.028  0.100  0.301  1.0
  Sc  Sc2  1  0.100  0.301  0.028  1.0
  Sc  Sc3  1  0.699  0.972  0.900  1.0
  Sc  Sc4  1  0.972  0.900  0.699  1.0
  Sc  Sc5  1  0.900  0.699  0.972  1.0
  Sc  Sc6  1  0.500  0.500  0.500  1.0
  N  N7  1  0.000  0.000  0.000  1.0
  Cl  Cl8  1  0.461  0.382  0.153  1.0
  Cl  Cl9  1  0.382  0.153  0.461  1.0
  Cl  Cl10  1  0.153  0.461  0.382  1.0
  Cl  Cl11  1  0.539  0.618  0.847  1.0
  Cl  Cl12  1  0.618  0.847  0.539  1.0
  Cl  Cl13  1  0.847  0.539  0.618  1.0
  Cl  Cl14  1  0.225  0.687  0.077  1.0
  Cl  Cl15  1  0.077  0.225  0.687  1.0
  Cl  Cl16  1  0.687  0.077  0.225  1.0
  Cl  Cl17  1  0.775  0.313  0.923  1.0
  Cl  Cl18  1  0.923  0.775  0.313  1.0
  Cl  Cl19  1  0.313  0.923  0.775  1.0
[/CIF]
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