The compound described by ScOs3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Sc(1) is bonded to four equivalent Os(2) and eight equivalent Os(1) atoms to form ScOs12 cuboctahedra that share corners with four equivalent Sc(1)Os12 cuboctahedra, edges with eight equivalent Sc(1)Os12 cuboctahedra, edges with sixteen equivalent Os(1)Sc4Os8 cuboctahedra, faces with four equivalent Sc(1)Os12 cuboctahedra, and faces with eight equivalent Os(1)Sc4Os8 cuboctahedra. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to four equivalent Sc(1), four equivalent Os(1), and four equivalent Os(2) atoms to form distorted OsSc4Os8 cuboctahedra that share corners with twelve equivalent Os(1)Sc4Os8 cuboctahedra, edges with eight equivalent Sc(1)Os12 cuboctahedra, edges with eight equivalent Os(1)Sc4Os8 cuboctahedra, faces with four equivalent Sc(1)Os12 cuboctahedra, and faces with ten equivalent Os(1)Sc4Os8 cuboctahedra. In the second Os site, Os(2) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) and eight equivalent Os(1) atoms. is represented by the CIF file [CIF]
data_ScOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.888
_cell_length_b   4.888
_cell_length_c   4.888
_cell_angle_alpha   132.598
_cell_angle_beta   132.598
_cell_angle_gamma   69.286
_symmetry_Int_Tables_number   1
_cell_volume   62.115
_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
  Sc  Sc0  1  0.000  0.000  0.000  1.0
  Os  Os1  1  0.750  0.250  0.500  1.0
  Os  Os2  1  0.250  0.750  0.500  1.0
  Os  Os3  1  0.500  0.500  0.000  1.0
[/CIF]
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The compound described by ScOs3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Sc(1) is bonded to four equivalent Os(2) and eight equivalent Os(1) atoms to form ScOs12 cuboctahedra that share corners with four equivalent Sc(1)Os12 cuboctahedra, edges with eight equivalent Sc(1)Os12 cuboctahedra, edges with sixteen equivalent Os(1)Sc4Os8 cuboctahedra, faces with four equivalent Sc(1)Os12 cuboctahedra, and faces with eight equivalent Os(1)Sc4Os8 cuboctahedra. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to four equivalent Sc(1), four equivalent Os(1), and four equivalent Os(2) atoms to form distorted OsSc4Os8 cuboctahedra that share corners with twelve equivalent Os(1)Sc4Os8 cuboctahedra, edges with eight equivalent Sc(1)Os12 cuboctahedra, edges with eight equivalent Os(1)Sc4Os8 cuboctahedra, faces with four equivalent Sc(1)Os12 cuboctahedra, and faces with ten equivalent Os(1)Sc4Os8 cuboctahedra. In the second Os site, Os(2) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) and eight equivalent Os(1) atoms. is represented by the CIF file [CIF]
data_ScOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.888
_cell_length_b   4.888
_cell_length_c   4.888
_cell_angle_alpha   132.598
_cell_angle_beta   132.598
_cell_angle_gamma   69.286
_symmetry_Int_Tables_number   1
_cell_volume   62.115
_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
  Sc  Sc0  1  0.000  0.000  0.000  1.0
  Os  Os1  1  0.750  0.250  0.500  1.0
  Os  Os2  1  0.250  0.750  0.500  1.0
  Os  Os3  1  0.500  0.500  0.000  1.0
[/CIF]
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