The compound described by K3ScCl6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one Cl(2), one Cl(3), one Cl(5), one Cl(6), two equivalent Cl(1), and two equivalent Cl(4) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(6), two equivalent Cl(4), and two equivalent Cl(5) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(4), and two equivalent Cl(5) atoms. In the second Sc site, Sc(2) is bonded in an octahedral geometry to two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(6) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 5-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one Sc(1) atom. In the second Cl site, Cl(6) is bonded in a 1-coordinate geometry to one K(1), one K(2), one K(3), and one Sc(2) atom. In the third Cl site, Cl(1) is bonded in a 5-coordinate geometry to one K(1), one K(3), two equivalent K(2), and one Sc(1) atom. In the fourth Cl site, Cl(2) is bonded in a 5-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one Sc(2) atom. In the fifth Cl site, Cl(3) is bonded in a distorted see-saw-like geometry to one K(1), one K(2), one K(3), and one Sc(2) atom. In the sixth Cl site, Cl(4) is bonded in a 5-coordinate geometry to two equivalent K(2), two equivalent K(3), and one Sc(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3ScCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.577
_cell_length_b   12.249
_cell_length_c   12.817
_cell_angle_alpha   109.020
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1124.630
_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
  K  K0  1  0.506  0.365  0.601  1.0
  K  K1  1  0.006  0.135  0.399  1.0
  K  K2  1  0.494  0.635  0.399  1.0
  K  K3  1  0.994  0.865  0.601  1.0
  K  K4  1  0.573  0.112  0.820  1.0
  K  K5  1  0.073  0.388  0.180  1.0
  K  K6  1  0.427  0.888  0.180  1.0
  K  K7  1  0.927  0.612  0.820  1.0
  K  K8  1  0.062  0.267  0.816  1.0
  K  K9  1  0.562  0.233  0.184  1.0
  K  K10  1  0.938  0.733  0.184  1.0
  K  K11  1  0.438  0.767  0.816  1.0
  Sc  Sc12  1  0.500  0.500  0.000  1.0
  Sc  Sc13  1  0.000  0.000  0.000  1.0
  Sc  Sc14  1  0.500  0.000  0.500  1.0
  Sc  Sc15  1  0.000  0.500  0.500  1.0
  Cl  Cl16  1  0.703  0.394  0.845  1.0
  Cl  Cl17  1  0.203  0.106  0.155  1.0
  Cl  Cl18  1  0.297  0.606  0.155  1.0
  Cl  Cl19  1  0.797  0.894  0.845  1.0
  Cl  Cl20  1  0.780  0.091  0.601  1.0
  Cl  Cl21  1  0.280  0.409  0.399  1.0
  Cl  Cl22  1  0.220  0.909  0.399  1.0
  Cl  Cl23  1  0.720  0.591  0.601  1.0
  Cl  Cl24  1  0.320  0.147  0.637  1.0
  Cl  Cl25  1  0.820  0.353  0.363  1.0
  Cl  Cl26  1  0.680  0.853  0.363  1.0
  Cl  Cl27  1  0.180  0.647  0.637  1.0
  Cl  Cl28  1  0.366  0.312  0.999  1.0
  Cl  Cl29  1  0.866  0.188  0.001  1.0
  Cl  Cl30  1  0.634  0.688  0.001  1.0
  Cl  Cl31  1  0.134  0.812  0.999  1.0
  Cl  Cl32  1  0.286  0.507  0.855  1.0
  Cl  Cl33  1  0.786  0.993  0.145  1.0
  Cl  Cl34  1  0.714  0.493  0.145  1.0
  Cl  Cl35  1  0.214  0.007  0.855  1.0
  Cl  Cl36  1  0.014  0.370  0.612  1.0
  Cl  Cl37  1  0.514  0.130  0.388  1.0
  Cl  Cl38  1  0.986  0.630  0.388  1.0
  Cl  Cl39  1  0.486  0.870  0.612  1.0
[/CIF]
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The compound described by K3ScCl6 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent K sites. In the first K site, K(1) is bonded in a 6-coordinate geometry to one Cl(1), one Cl(3), one Cl(5), one Cl(6), and two equivalent Cl(2) atoms. In the second K site, K(2) is bonded in a 8-coordinate geometry to one Cl(2), one Cl(3), one Cl(5), one Cl(6), two equivalent Cl(1), and two equivalent Cl(4) atoms. In the third K site, K(3) is bonded in a 8-coordinate geometry to one Cl(1), one Cl(2), one Cl(3), one Cl(6), two equivalent Cl(4), and two equivalent Cl(5) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded in an octahedral geometry to two equivalent Cl(1), two equivalent Cl(4), and two equivalent Cl(5) atoms. In the second Sc site, Sc(2) is bonded in an octahedral geometry to two equivalent Cl(2), two equivalent Cl(3), and two equivalent Cl(6) atoms. There are six inequivalent Cl sites. In the first Cl site, Cl(5) is bonded in a 5-coordinate geometry to one K(1), one K(2), two equivalent K(3), and one Sc(1) atom. In the second Cl site, Cl(6) is bonded in a 1-coordinate geometry to one K(1), one K(2), one K(3), and one Sc(2) atom. In the third Cl site, Cl(1) is bonded in a 5-coordinate geometry to one K(1), one K(3), two equivalent K(2), and one Sc(1) atom. In the fourth Cl site, Cl(2) is bonded in a 5-coordinate geometry to one K(2), one K(3), two equivalent K(1), and one Sc(2) atom. In the fifth Cl site, Cl(3) is bonded in a distorted see-saw-like geometry to one K(1), one K(2), one K(3), and one Sc(2) atom. In the sixth Cl site, Cl(4) is bonded in a 5-coordinate geometry to two equivalent K(2), two equivalent K(3), and one Sc(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_K3ScCl6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.577
_cell_length_b   12.249
_cell_length_c   12.817
_cell_angle_alpha   109.020
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   1124.630
_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
  K  K0  1  0.506  0.365  0.601  1.0
  K  K1  1  0.006  0.135  0.399  1.0
  K  K2  1  0.494  0.635  0.399  1.0
  K  K3  1  0.994  0.865  0.601  1.0
  K  K4  1  0.573  0.112  0.820  1.0
  K  K5  1  0.073  0.388  0.180  1.0
  K  K6  1  0.427  0.888  0.180  1.0
  K  K7  1  0.927  0.612  0.820  1.0
  K  K8  1  0.062  0.267  0.816  1.0
  K  K9  1  0.562  0.233  0.184  1.0
  K  K10  1  0.938  0.733  0.184  1.0
  K  K11  1  0.438  0.767  0.816  1.0
  Sc  Sc12  1  0.500  0.500  0.000  1.0
  Sc  Sc13  1  0.000  0.000  0.000  1.0
  Sc  Sc14  1  0.500  0.000  0.500  1.0
  Sc  Sc15  1  0.000  0.500  0.500  1.0
  Cl  Cl16  1  0.703  0.394  0.845  1.0
  Cl  Cl17  1  0.203  0.106  0.155  1.0
  Cl  Cl18  1  0.297  0.606  0.155  1.0
  Cl  Cl19  1  0.797  0.894  0.845  1.0
  Cl  Cl20  1  0.780  0.091  0.601  1.0
  Cl  Cl21  1  0.280  0.409  0.399  1.0
  Cl  Cl22  1  0.220  0.909  0.399  1.0
  Cl  Cl23  1  0.720  0.591  0.601  1.0
  Cl  Cl24  1  0.320  0.147  0.637  1.0
  Cl  Cl25  1  0.820  0.353  0.363  1.0
  Cl  Cl26  1  0.680  0.853  0.363  1.0
  Cl  Cl27  1  0.180  0.647  0.637  1.0
  Cl  Cl28  1  0.366  0.312  0.999  1.0
  Cl  Cl29  1  0.866  0.188  0.001  1.0
  Cl  Cl30  1  0.634  0.688  0.001  1.0
  Cl  Cl31  1  0.134  0.812  0.999  1.0
  Cl  Cl32  1  0.286  0.507  0.855  1.0
  Cl  Cl33  1  0.786  0.993  0.145  1.0
  Cl  Cl34  1  0.714  0.493  0.145  1.0
  Cl  Cl35  1  0.214  0.007  0.855  1.0
  Cl  Cl36  1  0.014  0.370  0.612  1.0
  Cl  Cl37  1  0.514  0.130  0.388  1.0
  Cl  Cl38  1  0.986  0.630  0.388  1.0
  Cl  Cl39  1  0.486  0.870  0.612  1.0
[/CIF]
.