The material described by ScRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Sc(1) is bonded to four equivalent Ru(2) and eight equivalent Ru(1) atoms to form ScRu12 cuboctahedra that share corners with four equivalent Sc(1)Ru12 cuboctahedra, edges with eight equivalent Sc(1)Ru12 cuboctahedra, edges with sixteen equivalent Ru(1)Sc4Ru8 cuboctahedra, faces with four equivalent Sc(1)Ru12 cuboctahedra, and faces with eight equivalent Ru(1)Sc4Ru8 cuboctahedra. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to four equivalent Sc(1), four equivalent Ru(1), and four equivalent Ru(2) atoms to form distorted RuSc4Ru8 cuboctahedra that share corners with twelve equivalent Ru(1)Sc4Ru8 cuboctahedra, edges with eight equivalent Sc(1)Ru12 cuboctahedra, edges with eight equivalent Ru(1)Sc4Ru8 cuboctahedra, faces with four equivalent Sc(1)Ru12 cuboctahedra, and faces with ten equivalent Ru(1)Sc4Ru8 cuboctahedra. In the second Ru site, Ru(2) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) and eight equivalent Ru(1) atoms. is represented by the CIF card [CIF]
data_ScRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.876
_cell_length_b   4.876
_cell_length_c   4.876
_cell_angle_alpha   132.876
_cell_angle_beta   132.876
_cell_angle_gamma   68.849
_symmetry_Int_Tables_number   1
_cell_volume   61.133
_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
  Ru  Ru1  1  0.750  0.250  0.500  1.0
  Ru  Ru2  1  0.250  0.750  0.500  1.0
  Ru  Ru3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by ScRu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Sc(1) is bonded to four equivalent Ru(2) and eight equivalent Ru(1) atoms to form ScRu12 cuboctahedra that share corners with four equivalent Sc(1)Ru12 cuboctahedra, edges with eight equivalent Sc(1)Ru12 cuboctahedra, edges with sixteen equivalent Ru(1)Sc4Ru8 cuboctahedra, faces with four equivalent Sc(1)Ru12 cuboctahedra, and faces with eight equivalent Ru(1)Sc4Ru8 cuboctahedra. There are two inequivalent Ru sites. In the first Ru site, Ru(1) is bonded to four equivalent Sc(1), four equivalent Ru(1), and four equivalent Ru(2) atoms to form distorted RuSc4Ru8 cuboctahedra that share corners with twelve equivalent Ru(1)Sc4Ru8 cuboctahedra, edges with eight equivalent Sc(1)Ru12 cuboctahedra, edges with eight equivalent Ru(1)Sc4Ru8 cuboctahedra, faces with four equivalent Sc(1)Ru12 cuboctahedra, and faces with ten equivalent Ru(1)Sc4Ru8 cuboctahedra. In the second Ru site, Ru(2) is bonded in a distorted square co-planar geometry to four equivalent Sc(1) and eight equivalent Ru(1) atoms. is represented by the CIF card [CIF]
data_ScRu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.876
_cell_length_b   4.876
_cell_length_c   4.876
_cell_angle_alpha   132.876
_cell_angle_beta   132.876
_cell_angle_gamma   68.849
_symmetry_Int_Tables_number   1
_cell_volume   61.133
_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
  Ru  Ru1  1  0.750  0.250  0.500  1.0
  Ru  Ru2  1  0.250  0.750  0.500  1.0
  Ru  Ru3  1  0.500  0.500  0.000  1.0
[/CIF]
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