The material structure described by Ba2ScCl7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), two equivalent Cl(6), and two equivalent Cl(7) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(5), one Cl(6), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. Sc(1) is bonded in an octahedral geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(7) atom. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Sc(1) atom. In the third Cl site, Cl(3) is bonded to one Ba(1), two equivalent Ba(2), and one Sc(1) atom to form distorted edge-sharing ClBa3Sc tetrahedra. In the fourth Cl site, Cl(4) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Sc(1) atom. In the fifth Cl site, Cl(5) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the sixth Cl site, Cl(6) is bonded in a distorted trigonal planar geometry to one Ba(2) and two equivalent Ba(1) atoms. In the seventh Cl site, Cl(7) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Sc(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ScCl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.674
_cell_length_b   7.012
_cell_length_c   12.261
_cell_angle_alpha   84.570
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1170.333
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.927  0.740  0.869  1.0
  Ba  Ba1  1  0.663  0.266  0.015  1.0
  Ba  Ba2  1  0.573  0.740  0.369  1.0
  Ba  Ba3  1  0.837  0.266  0.515  1.0
  Ba  Ba4  1  0.427  0.260  0.631  1.0
  Ba  Ba5  1  0.073  0.260  0.131  1.0
  Ba  Ba6  1  0.337  0.734  0.985  1.0
  Ba  Ba7  1  0.163  0.734  0.485  1.0
  Sc  Sc8  1  0.367  0.199  0.205  1.0
  Sc  Sc9  1  0.133  0.199  0.705  1.0
  Sc  Sc10  1  0.867  0.801  0.295  1.0
  Sc  Sc11  1  0.633  0.801  0.795  1.0
  Cl  Cl12  1  0.769  0.046  0.761  1.0
  Cl  Cl13  1  0.269  0.954  0.739  1.0
  Cl  Cl14  1  0.806  0.773  0.488  1.0
  Cl  Cl15  1  0.996  0.548  0.344  1.0
  Cl  Cl16  1  0.515  0.048  0.858  1.0
  Cl  Cl17  1  0.194  0.227  0.512  1.0
  Cl  Cl18  1  0.504  0.548  0.844  1.0
  Cl  Cl19  1  0.745  0.538  0.762  1.0
  Cl  Cl20  1  0.731  0.046  0.261  1.0
  Cl  Cl21  1  0.755  0.538  0.262  1.0
  Cl  Cl22  1  0.623  0.374  0.518  1.0
  Cl  Cl23  1  0.496  0.452  0.156  1.0
  Cl  Cl24  1  0.933  0.879  0.111  1.0
  Cl  Cl25  1  0.015  0.952  0.642  1.0
  Cl  Cl26  1  0.004  0.452  0.656  1.0
  Cl  Cl27  1  0.567  0.879  0.611  1.0
  Cl  Cl28  1  0.433  0.121  0.389  1.0
  Cl  Cl29  1  0.877  0.374  0.018  1.0
  Cl  Cl30  1  0.485  0.952  0.142  1.0
  Cl  Cl31  1  0.306  0.227  0.012  1.0
  Cl  Cl32  1  0.255  0.462  0.238  1.0
  Cl  Cl33  1  0.377  0.626  0.482  1.0
  Cl  Cl34  1  0.694  0.773  0.988  1.0
  Cl  Cl35  1  0.067  0.121  0.889  1.0
  Cl  Cl36  1  0.245  0.462  0.738  1.0
  Cl  Cl37  1  0.985  0.048  0.358  1.0
  Cl  Cl38  1  0.123  0.626  0.982  1.0
  Cl  Cl39  1  0.231  0.954  0.239  1.0
[/CIF]
.
The material structure described by Ba2ScCl7 crystallizes in the monoclinic P2_1/c space group. There are two inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), two equivalent Cl(6), and two equivalent Cl(7) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(5), one Cl(6), two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(4) atoms. Sc(1) is bonded in an octahedral geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(4), one Cl(5), and one Cl(7) atom. There are seven inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a distorted single-bond geometry to one Ba(1), two equivalent Ba(2), and one Sc(1) atom. In the third Cl site, Cl(3) is bonded to one Ba(1), two equivalent Ba(2), and one Sc(1) atom to form distorted edge-sharing ClBa3Sc tetrahedra. In the fourth Cl site, Cl(4) is bonded in a 4-coordinate geometry to one Ba(1), two equivalent Ba(2), and one Sc(1) atom. In the fifth Cl site, Cl(5) is bonded in a 1-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the sixth Cl site, Cl(6) is bonded in a distorted trigonal planar geometry to one Ba(2) and two equivalent Ba(1) atoms. In the seventh Cl site, Cl(7) is bonded in a 3-coordinate geometry to two equivalent Ba(1) and one Sc(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Ba2ScCl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.674
_cell_length_b   7.012
_cell_length_c   12.261
_cell_angle_alpha   84.570
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1170.333
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.927  0.740  0.869  1.0
  Ba  Ba1  1  0.663  0.266  0.015  1.0
  Ba  Ba2  1  0.573  0.740  0.369  1.0
  Ba  Ba3  1  0.837  0.266  0.515  1.0
  Ba  Ba4  1  0.427  0.260  0.631  1.0
  Ba  Ba5  1  0.073  0.260  0.131  1.0
  Ba  Ba6  1  0.337  0.734  0.985  1.0
  Ba  Ba7  1  0.163  0.734  0.485  1.0
  Sc  Sc8  1  0.367  0.199  0.205  1.0
  Sc  Sc9  1  0.133  0.199  0.705  1.0
  Sc  Sc10  1  0.867  0.801  0.295  1.0
  Sc  Sc11  1  0.633  0.801  0.795  1.0
  Cl  Cl12  1  0.769  0.046  0.761  1.0
  Cl  Cl13  1  0.269  0.954  0.739  1.0
  Cl  Cl14  1  0.806  0.773  0.488  1.0
  Cl  Cl15  1  0.996  0.548  0.344  1.0
  Cl  Cl16  1  0.515  0.048  0.858  1.0
  Cl  Cl17  1  0.194  0.227  0.512  1.0
  Cl  Cl18  1  0.504  0.548  0.844  1.0
  Cl  Cl19  1  0.745  0.538  0.762  1.0
  Cl  Cl20  1  0.731  0.046  0.261  1.0
  Cl  Cl21  1  0.755  0.538  0.262  1.0
  Cl  Cl22  1  0.623  0.374  0.518  1.0
  Cl  Cl23  1  0.496  0.452  0.156  1.0
  Cl  Cl24  1  0.933  0.879  0.111  1.0
  Cl  Cl25  1  0.015  0.952  0.642  1.0
  Cl  Cl26  1  0.004  0.452  0.656  1.0
  Cl  Cl27  1  0.567  0.879  0.611  1.0
  Cl  Cl28  1  0.433  0.121  0.389  1.0
  Cl  Cl29  1  0.877  0.374  0.018  1.0
  Cl  Cl30  1  0.485  0.952  0.142  1.0
  Cl  Cl31  1  0.306  0.227  0.012  1.0
  Cl  Cl32  1  0.255  0.462  0.238  1.0
  Cl  Cl33  1  0.377  0.626  0.482  1.0
  Cl  Cl34  1  0.694  0.773  0.988  1.0
  Cl  Cl35  1  0.067  0.121  0.889  1.0
  Cl  Cl36  1  0.245  0.462  0.738  1.0
  Cl  Cl37  1  0.985  0.048  0.358  1.0
  Cl  Cl38  1  0.123  0.626  0.982  1.0
  Cl  Cl39  1  0.231  0.954  0.239  1.0
[/CIF]
.