The material described by Sc4OsCl4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Os(1), two equivalent Cl(1), and two equivalent Cl(2) atoms to form a mixture of distorted edge, face, and corner-sharing ScOs2Cl4 octahedra. The corner-sharing octahedral tilt angles range from 39-92°. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent Os(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. Os(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1) and four equivalent Sc(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. is represented by the CIF file [CIF]
data_Sc4OsCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.033
_cell_length_b   8.033
_cell_length_c   6.157
_cell_angle_alpha   89.505
_cell_angle_beta   89.505
_cell_angle_gamma   89.353
_symmetry_Int_Tables_number   1
_cell_volume   397.224
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.104  0.741  0.984  1.0
  Sc  Sc1  1  0.259  0.896  0.516  1.0
  Sc  Sc2  1  0.896  0.259  0.016  1.0
  Sc  Sc3  1  0.741  0.104  0.484  1.0
  Sc  Sc4  1  0.742  0.897  0.013  1.0
  Sc  Sc5  1  0.103  0.258  0.487  1.0
  Sc  Sc6  1  0.258  0.103  0.987  1.0
  Sc  Sc7  1  0.897  0.742  0.513  1.0
  Os  Os8  1  0.010  0.990  0.250  1.0
  Os  Os9  1  0.990  0.010  0.750  1.0
  Cl  Cl10  1  0.423  0.818  0.898  1.0
  Cl  Cl11  1  0.182  0.577  0.602  1.0
  Cl  Cl12  1  0.577  0.182  0.102  1.0
  Cl  Cl13  1  0.818  0.423  0.398  1.0
  Cl  Cl14  1  0.807  0.581  0.897  1.0
  Cl  Cl15  1  0.419  0.193  0.603  1.0
  Cl  Cl16  1  0.193  0.419  0.103  1.0
  Cl  Cl17  1  0.581  0.807  0.397  1.0
[/CIF]
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The material described by Sc4OsCl4 crystallizes in the monoclinic C2/c space group. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to two equivalent Os(1), two equivalent Cl(1), and two equivalent Cl(2) atoms to form a mixture of distorted edge, face, and corner-sharing ScOs2Cl4 octahedra. The corner-sharing octahedral tilt angles range from 39-92°. In the second Sc site, Sc(2) is bonded in a 6-coordinate geometry to two equivalent Os(1), two equivalent Cl(1), and two equivalent Cl(2) atoms. Os(1) is bonded in a 8-coordinate geometry to four equivalent Sc(1) and four equivalent Sc(2) atoms. There are two inequivalent Cl sites. In the first Cl site, Cl(1) is bonded in a 4-coordinate geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. In the second Cl site, Cl(2) is bonded in a 4-coordinate geometry to two equivalent Sc(1) and two equivalent Sc(2) atoms. is represented by the CIF file [CIF]
data_Sc4OsCl4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.033
_cell_length_b   8.033
_cell_length_c   6.157
_cell_angle_alpha   89.505
_cell_angle_beta   89.505
_cell_angle_gamma   89.353
_symmetry_Int_Tables_number   1
_cell_volume   397.224
_cell_formula_units_Z   2
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
  Sc  Sc0  1  0.104  0.741  0.984  1.0
  Sc  Sc1  1  0.259  0.896  0.516  1.0
  Sc  Sc2  1  0.896  0.259  0.016  1.0
  Sc  Sc3  1  0.741  0.104  0.484  1.0
  Sc  Sc4  1  0.742  0.897  0.013  1.0
  Sc  Sc5  1  0.103  0.258  0.487  1.0
  Sc  Sc6  1  0.258  0.103  0.987  1.0
  Sc  Sc7  1  0.897  0.742  0.513  1.0
  Os  Os8  1  0.010  0.990  0.250  1.0
  Os  Os9  1  0.990  0.010  0.750  1.0
  Cl  Cl10  1  0.423  0.818  0.898  1.0
  Cl  Cl11  1  0.182  0.577  0.602  1.0
  Cl  Cl12  1  0.577  0.182  0.102  1.0
  Cl  Cl13  1  0.818  0.423  0.398  1.0
  Cl  Cl14  1  0.807  0.581  0.897  1.0
  Cl  Cl15  1  0.419  0.193  0.603  1.0
  Cl  Cl16  1  0.193  0.419  0.103  1.0
  Cl  Cl17  1  0.581  0.807  0.397  1.0
[/CIF]
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