The crystal structure described by YbOs3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Yb(1) is bonded to four equivalent Os(2) and eight equivalent Os(1) atoms to form distorted YbOs12 cuboctahedra that share corners with four equivalent Yb(1)Os12 cuboctahedra, corners with eight equivalent Os(2)Yb4Os8 cuboctahedra, corners with sixteen equivalent Os(1)Yb4Os4 tetrahedra, edges with eight equivalent Yb(1)Os12 cuboctahedra, edges with eight equivalent Os(1)Yb4Os4 tetrahedra, faces with four equivalent Yb(1)Os12 cuboctahedra, and faces with six equivalent Os(2)Yb4Os8 cuboctahedra. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to four equivalent Yb(1) and four equivalent Os(2) atoms to form distorted OsYb4Os4 tetrahedra that share corners with eight equivalent Yb(1)Os12 cuboctahedra, corners with eight equivalent Os(2)Yb4Os8 cuboctahedra, corners with eight equivalent Os(1)Yb4Os4 tetrahedra, edges with four equivalent Yb(1)Os12 cuboctahedra, edges with four equivalent Os(2)Yb4Os8 cuboctahedra, edges with twelve equivalent Os(1)Yb4Os4 tetrahedra, and faces with six equivalent Os(1)Yb4Os4 tetrahedra. In the second Os site, Os(2) is bonded to four equivalent Yb(1) and eight equivalent Os(1) atoms to form distorted OsYb4Os8 cuboctahedra that share corners with four equivalent Os(2)Yb4Os8 cuboctahedra, corners with eight equivalent Yb(1)Os12 cuboctahedra, corners with sixteen equivalent Os(1)Yb4Os4 tetrahedra, edges with eight equivalent Os(2)Yb4Os8 cuboctahedra, edges with eight equivalent Os(1)Yb4Os4 tetrahedra, faces with four equivalent Os(2)Yb4Os8 cuboctahedra, and faces with six equivalent Yb(1)Os12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.598
_cell_length_b   4.598
_cell_length_c   4.598
_cell_angle_alpha   124.570
_cell_angle_beta   124.570
_cell_angle_gamma   82.252
_symmetry_Int_Tables_number   1
_cell_volume   63.340
_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
  Yb  Yb0  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 crystal structure described by YbOs3 is alpha bismuth trifluoride structured and crystallizes in the tetragonal I4/mmm space group. Yb(1) is bonded to four equivalent Os(2) and eight equivalent Os(1) atoms to form distorted YbOs12 cuboctahedra that share corners with four equivalent Yb(1)Os12 cuboctahedra, corners with eight equivalent Os(2)Yb4Os8 cuboctahedra, corners with sixteen equivalent Os(1)Yb4Os4 tetrahedra, edges with eight equivalent Yb(1)Os12 cuboctahedra, edges with eight equivalent Os(1)Yb4Os4 tetrahedra, faces with four equivalent Yb(1)Os12 cuboctahedra, and faces with six equivalent Os(2)Yb4Os8 cuboctahedra. There are two inequivalent Os sites. In the first Os site, Os(1) is bonded to four equivalent Yb(1) and four equivalent Os(2) atoms to form distorted OsYb4Os4 tetrahedra that share corners with eight equivalent Yb(1)Os12 cuboctahedra, corners with eight equivalent Os(2)Yb4Os8 cuboctahedra, corners with eight equivalent Os(1)Yb4Os4 tetrahedra, edges with four equivalent Yb(1)Os12 cuboctahedra, edges with four equivalent Os(2)Yb4Os8 cuboctahedra, edges with twelve equivalent Os(1)Yb4Os4 tetrahedra, and faces with six equivalent Os(1)Yb4Os4 tetrahedra. In the second Os site, Os(2) is bonded to four equivalent Yb(1) and eight equivalent Os(1) atoms to form distorted OsYb4Os8 cuboctahedra that share corners with four equivalent Os(2)Yb4Os8 cuboctahedra, corners with eight equivalent Yb(1)Os12 cuboctahedra, corners with sixteen equivalent Os(1)Yb4Os4 tetrahedra, edges with eight equivalent Os(2)Yb4Os8 cuboctahedra, edges with eight equivalent Os(1)Yb4Os4 tetrahedra, faces with four equivalent Os(2)Yb4Os8 cuboctahedra, and faces with six equivalent Yb(1)Os12 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_YbOs3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.598
_cell_length_b   4.598
_cell_length_c   4.598
_cell_angle_alpha   124.570
_cell_angle_beta   124.570
_cell_angle_gamma   82.252
_symmetry_Int_Tables_number   1
_cell_volume   63.340
_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
  Yb  Yb0  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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