The structure described by KSc(SO4)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(1) atoms. Sc(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-41°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Sc(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sc(1) and one S(1) atom. is represented by the CIF file [CIF]
data_KSc(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.044
_cell_length_b   5.044
_cell_length_c   8.183
_cell_angle_alpha   86.062
_cell_angle_beta   86.062
_cell_angle_gamma   64.308
_symmetry_Int_Tables_number   1
_cell_volume   186.999
_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
  K  K0  1  0.000  0.000  0.500  1.0
  Sc  Sc1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.369  0.369  0.798  1.0
  S  S3  1  0.631  0.631  0.202  1.0
  O  O4  1  0.314  0.314  0.634  1.0
  O  O5  1  0.686  0.686  0.366  1.0
  O  O6  1  0.695  0.243  0.820  1.0
  O  O7  1  0.305  0.757  0.180  1.0
  O  O8  1  0.757  0.305  0.180  1.0
  O  O9  1  0.243  0.695  0.820  1.0
  O  O10  1  0.240  0.240  0.931  1.0
  O  O11  1  0.760  0.760  0.069  1.0
[/CIF]
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The structure described by KSc(SO4)2 crystallizes in the monoclinic C2/m space group. K(1) is bonded in a 10-coordinate geometry to four equivalent O(2) and six equivalent O(1) atoms. Sc(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form ScO6 octahedra that share corners with six equivalent S(1)O4 tetrahedra. S(1) is bonded to one O(1), one O(3), and two equivalent O(2) atoms to form SO4 tetrahedra that share corners with three equivalent Sc(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 31-41°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to three equivalent K(1) and one S(1) atom. In the second O site, O(2) is bonded in a 2-coordinate geometry to one K(1), one Sc(1), and one S(1) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Sc(1) and one S(1) atom. is represented by the CIF file [CIF]
data_KSc(SO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.044
_cell_length_b   5.044
_cell_length_c   8.183
_cell_angle_alpha   86.062
_cell_angle_beta   86.062
_cell_angle_gamma   64.308
_symmetry_Int_Tables_number   1
_cell_volume   186.999
_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
  K  K0  1  0.000  0.000  0.500  1.0
  Sc  Sc1  1  0.000  0.000  0.000  1.0
  S  S2  1  0.369  0.369  0.798  1.0
  S  S3  1  0.631  0.631  0.202  1.0
  O  O4  1  0.314  0.314  0.634  1.0
  O  O5  1  0.686  0.686  0.366  1.0
  O  O6  1  0.695  0.243  0.820  1.0
  O  O7  1  0.305  0.757  0.180  1.0
  O  O8  1  0.757  0.305  0.180  1.0
  O  O9  1  0.243  0.695  0.820  1.0
  O  O10  1  0.240  0.240  0.931  1.0
  O  O11  1  0.760  0.760  0.069  1.0
[/CIF]
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