The material described by Ba2ScCl7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Cl(10), one Cl(11), one Cl(12), one Cl(14), one Cl(2), one Cl(5), one Cl(6), one Cl(8), and two equivalent Cl(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(10), one Cl(11), one Cl(13), one Cl(3), one Cl(5), one Cl(6), one Cl(7), and one Cl(9) atom. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one Cl(10), one Cl(11), one Cl(12), one Cl(14), one Cl(2), one Cl(3), one Cl(7), one Cl(8), and two equivalent Cl(13) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(12), one Cl(14), one Cl(2), one Cl(4), one Cl(5), one Cl(7), one Cl(8), and one Cl(9) atom. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in an octahedral geometry to one Cl(1), one Cl(10), one Cl(11), one Cl(13), one Cl(3), and one Cl(6) atom. In the second Sc site, Sc(2) is bonded in an octahedral geometry to one Cl(12), one Cl(14), one Cl(2), one Cl(4), one Cl(8), and one Cl(9) atom. There are fourteen inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), and one Sc(2) atom. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Sc(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ba(1), and one Sc(2) atom. In the fifth Cl site, Cl(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Ba(4) atom. In the sixth Cl site, Cl(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the seventh Cl site, Cl(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one Ba(4) atom. In the eighth Cl site, Cl(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), and one Sc(2) atom. In the ninth Cl site, Cl(9) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), and one Sc(2) atom. In the tenth Cl site, Cl(10) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom. In the eleventh Cl site, Cl(11) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom. In the twelfth Cl site, Cl(12) is bonded in a distorted tetrahedral geometry to one Ba(1), one Ba(3), one Ba(4), and one Sc(2) atom. In the thirteenth Cl site, Cl(13) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one Sc(1) atom. In the fourteenth Cl site, Cl(14) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), and one Sc(2) atom. is represented by the CIF card [CIF]
data_Ba2ScCl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.607
_cell_length_b   7.028
_cell_length_c   12.369
_cell_angle_alpha   83.730
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1175.713
_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  0.547  0.238  0.256  1.0
  Ba  Ba1  1  0.637  0.738  0.622  1.0
  Ba  Ba2  1  0.868  0.706  0.233  1.0
  Ba  Ba3  1  0.368  0.294  0.767  1.0
  Ba  Ba4  1  0.785  0.251  0.877  1.0
  Ba  Ba5  1  0.285  0.749  0.123  1.0
  Ba  Ba6  1  0.047  0.762  0.744  1.0
  Ba  Ba7  1  0.137  0.262  0.378  1.0
  Sc  Sc8  1  0.344  0.812  0.547  1.0
  Sc  Sc9  1  0.844  0.188  0.453  1.0
  Sc  Sc10  1  0.077  0.206  0.956  1.0
  Sc  Sc11  1  0.577  0.794  0.044  1.0
  Cl  Cl12  1  0.776  0.118  0.637  1.0
  Cl  Cl13  1  0.203  0.973  0.893  1.0
  Cl  Cl14  1  0.949  0.466  0.477  1.0
  Cl  Cl15  1  0.017  0.236  0.763  1.0
  Cl  Cl16  1  0.835  0.623  0.732  1.0
  Cl  Cl17  1  0.485  0.039  0.499  1.0
  Cl  Cl18  1  0.587  0.371  0.770  1.0
  Cl  Cl19  1  0.959  0.452  0.994  1.0
  Cl  Cl20  1  0.645  0.875  0.862  1.0
  Cl  Cl21  1  0.234  0.074  0.604  1.0
  Cl  Cl22  1  0.209  0.572  0.602  1.0
  Cl  Cl23  1  0.459  0.548  0.006  1.0
  Cl  Cl24  1  0.701  0.528  0.091  1.0
  Cl  Cl25  1  0.201  0.472  0.909  1.0
  Cl  Cl26  1  0.449  0.534  0.523  1.0
  Cl  Cl27  1  0.734  0.926  0.396  1.0
  Cl  Cl28  1  0.335  0.377  0.268  1.0
  Cl  Cl29  1  0.985  0.961  0.501  1.0
  Cl  Cl30  1  0.703  0.027  0.107  1.0
  Cl  Cl31  1  0.276  0.882  0.363  1.0
  Cl  Cl32  1  0.409  0.790  0.737  1.0
  Cl  Cl33  1  0.145  0.125  0.138  1.0
  Cl  Cl34  1  0.709  0.428  0.398  1.0
  Cl  Cl35  1  0.948  0.946  0.984  1.0
  Cl  Cl36  1  0.448  0.054  0.016  1.0
  Cl  Cl37  1  0.909  0.210  0.263  1.0
  Cl  Cl38  1  0.087  0.629  0.230  1.0
  Cl  Cl39  1  0.517  0.764  0.237  1.0
[/CIF]
.
The material described by Ba2ScCl7 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Ba sites. In the first Ba site, Ba(1) is bonded in a 10-coordinate geometry to one Cl(10), one Cl(11), one Cl(12), one Cl(14), one Cl(2), one Cl(5), one Cl(6), one Cl(8), and two equivalent Cl(4) atoms. In the second Ba site, Ba(2) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(10), one Cl(11), one Cl(13), one Cl(3), one Cl(5), one Cl(6), one Cl(7), and one Cl(9) atom. In the third Ba site, Ba(3) is bonded in a 10-coordinate geometry to one Cl(10), one Cl(11), one Cl(12), one Cl(14), one Cl(2), one Cl(3), one Cl(7), one Cl(8), and two equivalent Cl(13) atoms. In the fourth Ba site, Ba(4) is bonded in a 9-coordinate geometry to one Cl(1), one Cl(12), one Cl(14), one Cl(2), one Cl(4), one Cl(5), one Cl(7), one Cl(8), and one Cl(9) atom. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in an octahedral geometry to one Cl(1), one Cl(10), one Cl(11), one Cl(13), one Cl(3), and one Cl(6) atom. In the second Sc site, Sc(2) is bonded in an octahedral geometry to one Cl(12), one Cl(14), one Cl(2), one Cl(4), one Cl(8), and one Cl(9) atom. There are fourteen inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), and one Sc(1) atom. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), and one Sc(2) atom. In the third Cl site, Cl(3) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(3), and one Sc(1) atom. In the fourth Cl site, Cl(4) is bonded in a distorted single-bond geometry to one Ba(4), two equivalent Ba(1), and one Sc(2) atom. In the fifth Cl site, Cl(5) is bonded in a distorted trigonal planar geometry to one Ba(1), one Ba(2), and one Ba(4) atom. In the sixth Cl site, Cl(6) is bonded in a 3-coordinate geometry to one Ba(1), one Ba(2), and one Sc(1) atom. In the seventh Cl site, Cl(7) is bonded in a distorted trigonal non-coplanar geometry to one Ba(2), one Ba(3), and one Ba(4) atom. In the eighth Cl site, Cl(8) is bonded in a 2-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), and one Sc(2) atom. In the ninth Cl site, Cl(9) is bonded in a 3-coordinate geometry to one Ba(2), one Ba(4), and one Sc(2) atom. In the tenth Cl site, Cl(10) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom. In the eleventh Cl site, Cl(11) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(2), one Ba(3), and one Sc(1) atom. In the twelfth Cl site, Cl(12) is bonded in a distorted tetrahedral geometry to one Ba(1), one Ba(3), one Ba(4), and one Sc(2) atom. In the thirteenth Cl site, Cl(13) is bonded in a distorted single-bond geometry to one Ba(2), two equivalent Ba(3), and one Sc(1) atom. In the fourteenth Cl site, Cl(14) is bonded in a 4-coordinate geometry to one Ba(1), one Ba(3), one Ba(4), and one Sc(2) atom. is represented by the CIF card [CIF]
data_Ba2ScCl7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.607
_cell_length_b   7.028
_cell_length_c   12.369
_cell_angle_alpha   83.730
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1175.713
_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  0.547  0.238  0.256  1.0
  Ba  Ba1  1  0.637  0.738  0.622  1.0
  Ba  Ba2  1  0.868  0.706  0.233  1.0
  Ba  Ba3  1  0.368  0.294  0.767  1.0
  Ba  Ba4  1  0.785  0.251  0.877  1.0
  Ba  Ba5  1  0.285  0.749  0.123  1.0
  Ba  Ba6  1  0.047  0.762  0.744  1.0
  Ba  Ba7  1  0.137  0.262  0.378  1.0
  Sc  Sc8  1  0.344  0.812  0.547  1.0
  Sc  Sc9  1  0.844  0.188  0.453  1.0
  Sc  Sc10  1  0.077  0.206  0.956  1.0
  Sc  Sc11  1  0.577  0.794  0.044  1.0
  Cl  Cl12  1  0.776  0.118  0.637  1.0
  Cl  Cl13  1  0.203  0.973  0.893  1.0
  Cl  Cl14  1  0.949  0.466  0.477  1.0
  Cl  Cl15  1  0.017  0.236  0.763  1.0
  Cl  Cl16  1  0.835  0.623  0.732  1.0
  Cl  Cl17  1  0.485  0.039  0.499  1.0
  Cl  Cl18  1  0.587  0.371  0.770  1.0
  Cl  Cl19  1  0.959  0.452  0.994  1.0
  Cl  Cl20  1  0.645  0.875  0.862  1.0
  Cl  Cl21  1  0.234  0.074  0.604  1.0
  Cl  Cl22  1  0.209  0.572  0.602  1.0
  Cl  Cl23  1  0.459  0.548  0.006  1.0
  Cl  Cl24  1  0.701  0.528  0.091  1.0
  Cl  Cl25  1  0.201  0.472  0.909  1.0
  Cl  Cl26  1  0.449  0.534  0.523  1.0
  Cl  Cl27  1  0.734  0.926  0.396  1.0
  Cl  Cl28  1  0.335  0.377  0.268  1.0
  Cl  Cl29  1  0.985  0.961  0.501  1.0
  Cl  Cl30  1  0.703  0.027  0.107  1.0
  Cl  Cl31  1  0.276  0.882  0.363  1.0
  Cl  Cl32  1  0.409  0.790  0.737  1.0
  Cl  Cl33  1  0.145  0.125  0.138  1.0
  Cl  Cl34  1  0.709  0.428  0.398  1.0
  Cl  Cl35  1  0.948  0.946  0.984  1.0
  Cl  Cl36  1  0.448  0.054  0.016  1.0
  Cl  Cl37  1  0.909  0.210  0.263  1.0
  Cl  Cl38  1  0.087  0.629  0.230  1.0
  Cl  Cl39  1  0.517  0.764  0.237  1.0
[/CIF]
.