The material described by Ca(ScS2)2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the second Sc site, Sc(2) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and three equivalent Sc(2) atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sc(2), and two equivalent Sc(1) atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ca(1) and three equivalent Sc(1) atoms to form a mixture of edge and corner-sharing SCa2Sc3 square pyramids. In the fourth S site, S(4) is bonded to two equivalent Ca(1), one Sc(1), and two equivalent Sc(2) atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.742
_cell_length_b   11.545
_cell_length_c   13.511
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   583.719
_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
  Ca  Ca0  1  0.750  0.260  0.833  1.0
  Ca  Ca1  1  0.250  0.740  0.167  1.0
  Ca  Ca2  1  0.750  0.760  0.667  1.0
  Ca  Ca3  1  0.250  0.240  0.333  1.0
  Sc  Sc4  1  0.250  0.585  0.903  1.0
  Sc  Sc5  1  0.750  0.415  0.097  1.0
  Sc  Sc6  1  0.250  0.085  0.597  1.0
  Sc  Sc7  1  0.750  0.915  0.403  1.0
  Sc  Sc8  1  0.750  0.942  0.888  1.0
  Sc  Sc9  1  0.250  0.058  0.112  1.0
  Sc  Sc10  1  0.750  0.442  0.612  1.0
  Sc  Sc11  1  0.250  0.558  0.388  1.0
  S  S12  1  0.250  0.591  0.575  1.0
  S  S13  1  0.750  0.409  0.425  1.0
  S  S14  1  0.250  0.091  0.925  1.0
  S  S15  1  0.750  0.909  0.075  1.0
  S  S16  1  0.250  0.467  0.215  1.0
  S  S17  1  0.750  0.533  0.785  1.0
  S  S18  1  0.250  0.967  0.285  1.0
  S  S19  1  0.750  0.033  0.715  1.0
  S  S20  1  0.250  0.874  0.533  1.0
  S  S21  1  0.750  0.126  0.467  1.0
  S  S22  1  0.250  0.374  0.967  1.0
  S  S23  1  0.750  0.626  0.033  1.0
  S  S24  1  0.750  0.702  0.331  1.0
  S  S25  1  0.250  0.298  0.669  1.0
  S  S26  1  0.750  0.202  0.169  1.0
  S  S27  1  0.250  0.798  0.831  1.0
[/CIF]
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The material described by Ca(ScS2)2 crystallizes in the orthorhombic Pnma space group. Ca(1) is bonded in a 8-coordinate geometry to two equivalent S(1), two equivalent S(2), two equivalent S(3), and two equivalent S(4) atoms. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to one S(4), two equivalent S(2), and three equivalent S(3) atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. In the second Sc site, Sc(2) is bonded to one S(2), two equivalent S(4), and three equivalent S(1) atoms to form a mixture of edge and corner-sharing ScS6 octahedra. The corner-sharing octahedral tilt angles range from 48-61°. There are four inequivalent S sites. In the first S site, S(1) is bonded to two equivalent Ca(1) and three equivalent Sc(2) atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids. In the second S site, S(2) is bonded to two equivalent Ca(1), one Sc(2), and two equivalent Sc(1) atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids. In the third S site, S(3) is bonded to two equivalent Ca(1) and three equivalent Sc(1) atoms to form a mixture of edge and corner-sharing SCa2Sc3 square pyramids. In the fourth S site, S(4) is bonded to two equivalent Ca(1), one Sc(1), and two equivalent Sc(2) atoms to form a mixture of distorted edge and corner-sharing SCa2Sc3 trigonal bipyramids. is represented by the CIF file [CIF]
data_Ca(ScS2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.742
_cell_length_b   11.545
_cell_length_c   13.511
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   583.719
_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
  Ca  Ca0  1  0.750  0.260  0.833  1.0
  Ca  Ca1  1  0.250  0.740  0.167  1.0
  Ca  Ca2  1  0.750  0.760  0.667  1.0
  Ca  Ca3  1  0.250  0.240  0.333  1.0
  Sc  Sc4  1  0.250  0.585  0.903  1.0
  Sc  Sc5  1  0.750  0.415  0.097  1.0
  Sc  Sc6  1  0.250  0.085  0.597  1.0
  Sc  Sc7  1  0.750  0.915  0.403  1.0
  Sc  Sc8  1  0.750  0.942  0.888  1.0
  Sc  Sc9  1  0.250  0.058  0.112  1.0
  Sc  Sc10  1  0.750  0.442  0.612  1.0
  Sc  Sc11  1  0.250  0.558  0.388  1.0
  S  S12  1  0.250  0.591  0.575  1.0
  S  S13  1  0.750  0.409  0.425  1.0
  S  S14  1  0.250  0.091  0.925  1.0
  S  S15  1  0.750  0.909  0.075  1.0
  S  S16  1  0.250  0.467  0.215  1.0
  S  S17  1  0.750  0.533  0.785  1.0
  S  S18  1  0.250  0.967  0.285  1.0
  S  S19  1  0.750  0.033  0.715  1.0
  S  S20  1  0.250  0.874  0.533  1.0
  S  S21  1  0.750  0.126  0.467  1.0
  S  S22  1  0.250  0.374  0.967  1.0
  S  S23  1  0.750  0.626  0.033  1.0
  S  S24  1  0.750  0.702  0.331  1.0
  S  S25  1  0.250  0.298  0.669  1.0
  S  S26  1  0.750  0.202  0.169  1.0
  S  S27  1  0.250  0.798  0.831  1.0
[/CIF]
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