The material described by Sc2CI3 crystallizes in the triclinic P-1 space group. There are eight inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one C(3), two equivalent C(4), one I(10), one I(12), one I(4), and one I(6) atom. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one C(1), one C(3), one I(5), one I(6), one I(7), and one I(9) atom. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one C(1), one C(3), one I(1), one I(10), one I(12), and one I(2) atom. In the fourth Sc site, Sc(4) is bonded in a 7-coordinate geometry to one C(1), two equivalent C(2), one I(11), one I(2), one I(3), and one I(8) atom. In the fifth Sc site, Sc(5) is bonded to one C(2), one I(1), one I(10), one I(11), one I(2), and one I(7) atom to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 43°. In the sixth Sc site, Sc(6) is bonded to one C(4), one I(10), one I(5), one I(6), one I(8), and one I(9) atom to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 43°. In the seventh Sc site, Sc(7) is bonded in a 7-coordinate geometry to one C(3), two equivalent C(4), one I(11), one I(4), one I(5), and one I(8) atom. In the eighth Sc site, Sc(8) is bonded in a 7-coordinate geometry to one C(1), two equivalent C(2), one I(1), one I(3), one I(7), and one I(9) atom. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Sc(2), one Sc(3), one Sc(4), one Sc(8), and one C(3) atom to form distorted edge-sharing CSc4C trigonal bipyramids. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Sc(5), two equivalent Sc(4), two equivalent Sc(8), and one C(2) atom. In the third C site, C(3) is bonded to one Sc(1), one Sc(2), one Sc(3), one Sc(7), and one C(1) atom to form distorted edge-sharing CSc4C trigonal bipyramids. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to one Sc(6), two equivalent Sc(1), two equivalent Sc(7), and one C(4) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Sc(3), one Sc(5), and one Sc(8) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Sc(3), one Sc(4), and one Sc(5) atom. In the third I site, I(3) is bonded in a 2-coordinate geometry to one Sc(4) and one Sc(8) atom. In the fourth I site, I(4) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(7) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one Sc(2), one Sc(6), and one Sc(7) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one Sc(6) atom. In the seventh I site, I(7) is bonded in a distorted trigonal non-coplanar geometry to one Sc(2), one Sc(5), and one Sc(8) atom. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(6), and one Sc(7) atom. In the ninth I site, I(9) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(6), and one Sc(8) atom. In the tenth I site, I(10) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(3), one Sc(5), and one Sc(6) atom. In the eleventh I site, I(11) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(5), and one Sc(7) atom. In the twelfth I site, I(12) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2CI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.972
_cell_length_b   11.067
_cell_length_c   14.145
_cell_angle_alpha   107.333
_cell_angle_beta   88.043
_cell_angle_gamma   119.347
_symmetry_Int_Tables_number   1
_cell_volume   1416.291
_cell_formula_units_Z   8
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  0.564  0.405  0.602  1.0
  Sc  Sc1  1  0.436  0.595  0.398  1.0
  Sc  Sc2  1  0.927  0.645  0.662  1.0
  Sc  Sc3  1  0.073  0.355  0.338  1.0
  Sc  Sc4  1  0.663  0.531  0.837  1.0
  Sc  Sc5  1  0.337  0.469  0.163  1.0
  Sc  Sc6  1  0.805  0.910  0.892  1.0
  Sc  Sc7  1  0.195  0.090  0.108  1.0
  Sc  Sc8  1  0.151  0.161  0.880  1.0
  Sc  Sc9  1  0.849  0.839  0.120  1.0
  Sc  Sc10  1  0.301  0.518  0.620  1.0
  Sc  Sc11  1  0.699  0.482  0.380  1.0
  Sc  Sc12  1  0.662  0.717  0.605  1.0
  Sc  Sc13  1  0.338  0.283  0.395  1.0
  Sc  Sc14  1  0.014  0.805  0.899  1.0
  Sc  Sc15  1  0.986  0.195  0.101  1.0
  C  C16  1  0.830  0.713  0.792  1.0
  C  C17  1  0.170  0.287  0.208  1.0
  C  C18  1  0.960  0.957  0.030  1.0
  C  C19  1  0.040  0.043  0.970  1.0
  C  C20  1  0.719  0.613  0.708  1.0
  C  C21  1  0.281  0.387  0.292  1.0
  C  C22  1  0.448  0.503  0.530  1.0
  C  C23  1  0.552  0.497  0.470  1.0
  I  I24  1  0.858  0.576  0.000  1.0
  I  I25  1  0.142  0.424  1.000  1.0
  I  I26  1  0.578  0.713  0.995  1.0
  I  I27  1  0.422  0.287  0.005  1.0
  I  I28  1  0.728  0.128  0.994  1.0
  I  I29  1  0.272  0.872  0.006  1.0
  I  I30  1  0.638  0.901  0.506  1.0
  I  I31  1  0.362  0.099  0.494  1.0
  I  I32  1  0.925  0.772  0.505  1.0
  I  I33  1  0.075  0.228  0.495  1.0
  I  I34  1  0.787  0.356  0.499  1.0
  I  I35  1  0.213  0.644  0.501  1.0
  I  I36  1  0.200  0.933  0.749  1.0
  I  I37  1  0.800  0.067  0.251  1.0
  I  I38  1  0.503  0.802  0.757  1.0
  I  I39  1  0.497  0.198  0.243  1.0
  I  I40  1  0.061  0.529  0.751  1.0
  I  I41  1  0.939  0.471  0.249  1.0
  I  I42  1  0.345  0.377  0.753  1.0
  I  I43  1  0.655  0.623  0.247  1.0
  I  I44  1  0.908  0.066  0.744  1.0
  I  I45  1  0.092  0.934  0.256  1.0
  I  I46  1  0.629  0.256  0.739  1.0
  I  I47  1  0.371  0.744  0.261  1.0
[/CIF]
.
The material described by Sc2CI3 crystallizes in the triclinic P-1 space group. There are eight inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in a 7-coordinate geometry to one C(3), two equivalent C(4), one I(10), one I(12), one I(4), and one I(6) atom. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to one C(1), one C(3), one I(5), one I(6), one I(7), and one I(9) atom. In the third Sc site, Sc(3) is bonded in a 6-coordinate geometry to one C(1), one C(3), one I(1), one I(10), one I(12), and one I(2) atom. In the fourth Sc site, Sc(4) is bonded in a 7-coordinate geometry to one C(1), two equivalent C(2), one I(11), one I(2), one I(3), and one I(8) atom. In the fifth Sc site, Sc(5) is bonded to one C(2), one I(1), one I(10), one I(11), one I(2), and one I(7) atom to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 43°. In the sixth Sc site, Sc(6) is bonded to one C(4), one I(10), one I(5), one I(6), one I(8), and one I(9) atom to form distorted corner-sharing ScCI5 octahedra. The corner-sharing octahedral tilt angles are 43°. In the seventh Sc site, Sc(7) is bonded in a 7-coordinate geometry to one C(3), two equivalent C(4), one I(11), one I(4), one I(5), and one I(8) atom. In the eighth Sc site, Sc(8) is bonded in a 7-coordinate geometry to one C(1), two equivalent C(2), one I(1), one I(3), one I(7), and one I(9) atom. There are four inequivalent C sites. In the first C site, C(1) is bonded to one Sc(2), one Sc(3), one Sc(4), one Sc(8), and one C(3) atom to form distorted edge-sharing CSc4C trigonal bipyramids. In the second C site, C(2) is bonded in a 6-coordinate geometry to one Sc(5), two equivalent Sc(4), two equivalent Sc(8), and one C(2) atom. In the third C site, C(3) is bonded to one Sc(1), one Sc(2), one Sc(3), one Sc(7), and one C(1) atom to form distorted edge-sharing CSc4C trigonal bipyramids. In the fourth C site, C(4) is bonded in a 6-coordinate geometry to one Sc(6), two equivalent Sc(1), two equivalent Sc(7), and one C(4) atom. There are twelve inequivalent I sites. In the first I site, I(1) is bonded in a distorted T-shaped geometry to one Sc(3), one Sc(5), and one Sc(8) atom. In the second I site, I(2) is bonded in a distorted T-shaped geometry to one Sc(3), one Sc(4), and one Sc(5) atom. In the third I site, I(3) is bonded in a 2-coordinate geometry to one Sc(4) and one Sc(8) atom. In the fourth I site, I(4) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(7) atom. In the fifth I site, I(5) is bonded in a distorted T-shaped geometry to one Sc(2), one Sc(6), and one Sc(7) atom. In the sixth I site, I(6) is bonded in a 3-coordinate geometry to one Sc(1), one Sc(2), and one Sc(6) atom. In the seventh I site, I(7) is bonded in a distorted trigonal non-coplanar geometry to one Sc(2), one Sc(5), and one Sc(8) atom. In the eighth I site, I(8) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(6), and one Sc(7) atom. In the ninth I site, I(9) is bonded in a 3-coordinate geometry to one Sc(2), one Sc(6), and one Sc(8) atom. In the tenth I site, I(10) is bonded in a 4-coordinate geometry to one Sc(1), one Sc(3), one Sc(5), and one Sc(6) atom. In the eleventh I site, I(11) is bonded in a 3-coordinate geometry to one Sc(4), one Sc(5), and one Sc(7) atom. In the twelfth I site, I(12) is bonded in a 2-coordinate geometry to one Sc(1) and one Sc(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Sc2CI3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.972
_cell_length_b   11.067
_cell_length_c   14.145
_cell_angle_alpha   107.333
_cell_angle_beta   88.043
_cell_angle_gamma   119.347
_symmetry_Int_Tables_number   1
_cell_volume   1416.291
_cell_formula_units_Z   8
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  0.564  0.405  0.602  1.0
  Sc  Sc1  1  0.436  0.595  0.398  1.0
  Sc  Sc2  1  0.927  0.645  0.662  1.0
  Sc  Sc3  1  0.073  0.355  0.338  1.0
  Sc  Sc4  1  0.663  0.531  0.837  1.0
  Sc  Sc5  1  0.337  0.469  0.163  1.0
  Sc  Sc6  1  0.805  0.910  0.892  1.0
  Sc  Sc7  1  0.195  0.090  0.108  1.0
  Sc  Sc8  1  0.151  0.161  0.880  1.0
  Sc  Sc9  1  0.849  0.839  0.120  1.0
  Sc  Sc10  1  0.301  0.518  0.620  1.0
  Sc  Sc11  1  0.699  0.482  0.380  1.0
  Sc  Sc12  1  0.662  0.717  0.605  1.0
  Sc  Sc13  1  0.338  0.283  0.395  1.0
  Sc  Sc14  1  0.014  0.805  0.899  1.0
  Sc  Sc15  1  0.986  0.195  0.101  1.0
  C  C16  1  0.830  0.713  0.792  1.0
  C  C17  1  0.170  0.287  0.208  1.0
  C  C18  1  0.960  0.957  0.030  1.0
  C  C19  1  0.040  0.043  0.970  1.0
  C  C20  1  0.719  0.613  0.708  1.0
  C  C21  1  0.281  0.387  0.292  1.0
  C  C22  1  0.448  0.503  0.530  1.0
  C  C23  1  0.552  0.497  0.470  1.0
  I  I24  1  0.858  0.576  0.000  1.0
  I  I25  1  0.142  0.424  1.000  1.0
  I  I26  1  0.578  0.713  0.995  1.0
  I  I27  1  0.422  0.287  0.005  1.0
  I  I28  1  0.728  0.128  0.994  1.0
  I  I29  1  0.272  0.872  0.006  1.0
  I  I30  1  0.638  0.901  0.506  1.0
  I  I31  1  0.362  0.099  0.494  1.0
  I  I32  1  0.925  0.772  0.505  1.0
  I  I33  1  0.075  0.228  0.495  1.0
  I  I34  1  0.787  0.356  0.499  1.0
  I  I35  1  0.213  0.644  0.501  1.0
  I  I36  1  0.200  0.933  0.749  1.0
  I  I37  1  0.800  0.067  0.251  1.0
  I  I38  1  0.503  0.802  0.757  1.0
  I  I39  1  0.497  0.198  0.243  1.0
  I  I40  1  0.061  0.529  0.751  1.0
  I  I41  1  0.939  0.471  0.249  1.0
  I  I42  1  0.345  0.377  0.753  1.0
  I  I43  1  0.655  0.623  0.247  1.0
  I  I44  1  0.908  0.066  0.744  1.0
  I  I45  1  0.092  0.934  0.256  1.0
  I  I46  1  0.629  0.256  0.739  1.0
  I  I47  1  0.371  0.744  0.261  1.0
[/CIF]
.