The material described by Sc7CBr12 is trigonal omega-derived structured and crystallizes in the trigonal R3 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent Br(2) and three equivalent Br(4) atoms to form edge-sharing ScBr6 octahedra. In the second Sc site, Sc(2) is bonded to one C(1), one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form distorted ScCBr5 octahedra that share  a cornercorner with one Sc(3)CBr5 octahedra, corners with two equivalent Sc(2)CBr5 octahedra,  an edgeedge with one Sc(1)Br6 octahedra, edges with two equivalent Sc(2)CBr5 octahedra, and edges with three equivalent Sc(3)CBr5 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Sc site, Sc(3) is bonded to one C(1), one Br(3), two equivalent Br(1), and two equivalent Br(4) atoms to form distorted ScCBr5 octahedra that share  a cornercorner with one Sc(2)CBr5 octahedra, corners with two equivalent Sc(3)CBr5 octahedra,  an edgeedge with one Sc(1)Br6 octahedra, edges with two equivalent Sc(3)CBr5 octahedra, and edges with three equivalent Sc(2)CBr5 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. C(1) is bonded in an octahedral geometry to three equivalent Sc(2) and three equivalent Sc(3) atoms. There are four inequivalent Br sites. In the first Br site, Br(4) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Sc(3) atoms. In the second Br site, Br(1) is bonded in a 3-coordinate geometry to one Sc(2) and two equivalent Sc(3) atoms. In the third Br site, Br(2) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Sc(2) atoms. In the fourth Br site, Br(3) is bonded in a distorted T-shaped geometry to one Sc(3) and two equivalent Sc(2) atoms. is represented by the CIF file [CIF]
data_Sc7CBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.531
_cell_length_b   8.531
_cell_length_c   8.531
_cell_angle_alpha   107.647
_cell_angle_beta   107.647
_cell_angle_gamma   107.646
_symmetry_Int_Tables_number   1
_cell_volume   507.647
_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  0.479  0.479  0.479  1.0
  Sc  Sc1  1  0.909  0.977  0.711  1.0
  Sc  Sc2  1  0.977  0.711  0.909  1.0
  Sc  Sc3  1  0.711  0.909  0.977  1.0
  Sc  Sc4  1  0.039  0.297  0.105  1.0
  Sc  Sc5  1  0.297  0.105  0.039  1.0
  Sc  Sc6  1  0.105  0.039  0.297  1.0
  C  C7  1  0.999  0.999  0.999  1.0
  Br  Br8  1  0.229  0.078  0.693  1.0
  Br  Br9  1  0.078  0.693  0.229  1.0
  Br  Br10  1  0.693  0.229  0.078  1.0
  Br  Br11  1  0.544  0.843  0.618  1.0
  Br  Br12  1  0.843  0.618  0.544  1.0
  Br  Br13  1  0.618  0.544  0.843  1.0
  Br  Br14  1  0.925  0.314  0.780  1.0
  Br  Br15  1  0.314  0.780  0.925  1.0
  Br  Br16  1  0.780  0.925  0.314  1.0
  Br  Br17  1  0.388  0.468  0.148  1.0
  Br  Br18  1  0.468  0.148  0.388  1.0
  Br  Br19  1  0.148  0.388  0.468  1.0
[/CIF]
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The material described by Sc7CBr12 is trigonal omega-derived structured and crystallizes in the trigonal R3 space group. There are three inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to three equivalent Br(2) and three equivalent Br(4) atoms to form edge-sharing ScBr6 octahedra. In the second Sc site, Sc(2) is bonded to one C(1), one Br(1), two equivalent Br(2), and two equivalent Br(3) atoms to form distorted ScCBr5 octahedra that share  a cornercorner with one Sc(3)CBr5 octahedra, corners with two equivalent Sc(2)CBr5 octahedra,  an edgeedge with one Sc(1)Br6 octahedra, edges with two equivalent Sc(2)CBr5 octahedra, and edges with three equivalent Sc(3)CBr5 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. In the third Sc site, Sc(3) is bonded to one C(1), one Br(3), two equivalent Br(1), and two equivalent Br(4) atoms to form distorted ScCBr5 octahedra that share  a cornercorner with one Sc(2)CBr5 octahedra, corners with two equivalent Sc(3)CBr5 octahedra,  an edgeedge with one Sc(1)Br6 octahedra, edges with two equivalent Sc(3)CBr5 octahedra, and edges with three equivalent Sc(2)CBr5 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. C(1) is bonded in an octahedral geometry to three equivalent Sc(2) and three equivalent Sc(3) atoms. There are four inequivalent Br sites. In the first Br site, Br(4) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Sc(3) atoms. In the second Br site, Br(1) is bonded in a 3-coordinate geometry to one Sc(2) and two equivalent Sc(3) atoms. In the third Br site, Br(2) is bonded in a distorted T-shaped geometry to one Sc(1) and two equivalent Sc(2) atoms. In the fourth Br site, Br(3) is bonded in a distorted T-shaped geometry to one Sc(3) and two equivalent Sc(2) atoms. is represented by the CIF file [CIF]
data_Sc7CBr12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.531
_cell_length_b   8.531
_cell_length_c   8.531
_cell_angle_alpha   107.647
_cell_angle_beta   107.647
_cell_angle_gamma   107.646
_symmetry_Int_Tables_number   1
_cell_volume   507.647
_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  0.479  0.479  0.479  1.0
  Sc  Sc1  1  0.909  0.977  0.711  1.0
  Sc  Sc2  1  0.977  0.711  0.909  1.0
  Sc  Sc3  1  0.711  0.909  0.977  1.0
  Sc  Sc4  1  0.039  0.297  0.105  1.0
  Sc  Sc5  1  0.297  0.105  0.039  1.0
  Sc  Sc6  1  0.105  0.039  0.297  1.0
  C  C7  1  0.999  0.999  0.999  1.0
  Br  Br8  1  0.229  0.078  0.693  1.0
  Br  Br9  1  0.078  0.693  0.229  1.0
  Br  Br10  1  0.693  0.229  0.078  1.0
  Br  Br11  1  0.544  0.843  0.618  1.0
  Br  Br12  1  0.843  0.618  0.544  1.0
  Br  Br13  1  0.618  0.544  0.843  1.0
  Br  Br14  1  0.925  0.314  0.780  1.0
  Br  Br15  1  0.314  0.780  0.925  1.0
  Br  Br16  1  0.780  0.925  0.314  1.0
  Br  Br17  1  0.388  0.468  0.148  1.0
  Br  Br18  1  0.468  0.148  0.388  1.0
  Br  Br19  1  0.148  0.388  0.468  1.0
[/CIF]
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