The structure described by Sc7BCl12 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 six equivalent Cl(2) atoms to form edge-sharing ScCl6 octahedra. In the second Sc site, Sc(2) is bonded to one B(1), two equivalent Cl(2), and three equivalent Cl(1) atoms to form ScBCl5 octahedra that share corners with three equivalent Sc(2)BCl5 octahedra,  an edgeedge with one Sc(1)Cl6 octahedra, and edges with five equivalent Sc(2)BCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. B(1) is bonded in an octahedral geometry to six equivalent Sc(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a T-shaped geometry to three equivalent Sc(2) 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. is represented by the CIF file [CIF]
data_Sc7BCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.140
_cell_length_b   8.140
_cell_length_c   8.140
_cell_angle_alpha   107.400
_cell_angle_beta   107.399
_cell_angle_gamma   107.400
_symmetry_Int_Tables_number   1
_cell_volume   444.124
_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  0.500  0.500  0.500  1.0
  Sc  Sc1  1  0.029  0.311  0.104  1.0
  Sc  Sc2  1  0.311  0.104  0.029  1.0
  Sc  Sc3  1  0.104  0.029  0.311  1.0
  Sc  Sc4  1  0.971  0.689  0.896  1.0
  Sc  Sc5  1  0.689  0.896  0.971  1.0
  Sc  Sc6  1  0.896  0.971  0.689  1.0
  B  B7  1  1.000  1.000  1.000  1.0
  Cl  Cl8  1  0.924  0.316  0.776  1.0
  Cl  Cl9  1  0.316  0.776  0.925  1.0
  Cl  Cl10  1  0.776  0.924  0.316  1.0
  Cl  Cl11  1  0.076  0.684  0.224  1.0
  Cl  Cl12  1  0.684  0.224  0.076  1.0
  Cl  Cl13  1  0.224  0.076  0.684  1.0
  Cl  Cl14  1  0.384  0.463  0.157  1.0
  Cl  Cl15  1  0.463  0.157  0.384  1.0
  Cl  Cl16  1  0.157  0.384  0.463  1.0
  Cl  Cl17  1  0.616  0.537  0.843  1.0
  Cl  Cl18  1  0.537  0.843  0.616  1.0
  Cl  Cl19  1  0.843  0.616  0.537  1.0
[/CIF]
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The structure described by Sc7BCl12 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 six equivalent Cl(2) atoms to form edge-sharing ScCl6 octahedra. In the second Sc site, Sc(2) is bonded to one B(1), two equivalent Cl(2), and three equivalent Cl(1) atoms to form ScBCl5 octahedra that share corners with three equivalent Sc(2)BCl5 octahedra,  an edgeedge with one Sc(1)Cl6 octahedra, and edges with five equivalent Sc(2)BCl5 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. B(1) is bonded in an octahedral geometry to six equivalent Sc(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a T-shaped geometry to three equivalent Sc(2) 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. is represented by the CIF file [CIF]
data_Sc7BCl12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.140
_cell_length_b   8.140
_cell_length_c   8.140
_cell_angle_alpha   107.400
_cell_angle_beta   107.399
_cell_angle_gamma   107.400
_symmetry_Int_Tables_number   1
_cell_volume   444.124
_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  0.500  0.500  0.500  1.0
  Sc  Sc1  1  0.029  0.311  0.104  1.0
  Sc  Sc2  1  0.311  0.104  0.029  1.0
  Sc  Sc3  1  0.104  0.029  0.311  1.0
  Sc  Sc4  1  0.971  0.689  0.896  1.0
  Sc  Sc5  1  0.689  0.896  0.971  1.0
  Sc  Sc6  1  0.896  0.971  0.689  1.0
  B  B7  1  1.000  1.000  1.000  1.0
  Cl  Cl8  1  0.924  0.316  0.776  1.0
  Cl  Cl9  1  0.316  0.776  0.925  1.0
  Cl  Cl10  1  0.776  0.924  0.316  1.0
  Cl  Cl11  1  0.076  0.684  0.224  1.0
  Cl  Cl12  1  0.684  0.224  0.076  1.0
  Cl  Cl13  1  0.224  0.076  0.684  1.0
  Cl  Cl14  1  0.384  0.463  0.157  1.0
  Cl  Cl15  1  0.463  0.157  0.384  1.0
  Cl  Cl16  1  0.157  0.384  0.463  1.0
  Cl  Cl17  1  0.616  0.537  0.843  1.0
  Cl  Cl18  1  0.537  0.843  0.616  1.0
  Cl  Cl19  1  0.843  0.616  0.537  1.0
[/CIF]
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