The material described by Lu3Si is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Lu(1), four equivalent Lu(2), and four equivalent Si(1) atoms to form distorted LuLu8Si4 cuboctahedra that share corners with twelve equivalent Lu(1)Lu8Si4 cuboctahedra, edges with eight equivalent Lu(1)Lu8Si4 cuboctahedra, edges with eight equivalent Si(1)Lu12 cuboctahedra, faces with four equivalent Si(1)Lu12 cuboctahedra, and faces with ten equivalent Lu(1)Lu8Si4 cuboctahedra. In the second Lu site, Lu(2) is bonded in a square co-planar geometry to eight equivalent Lu(1) and four equivalent Si(1) atoms. Si(1) is bonded to four equivalent Lu(2) and eight equivalent Lu(1) atoms to form SiLu12 cuboctahedra that share corners with four equivalent Si(1)Lu12 cuboctahedra, edges with eight equivalent Si(1)Lu12 cuboctahedra, edges with sixteen equivalent Lu(1)Lu8Si4 cuboctahedra, faces with four equivalent Si(1)Lu12 cuboctahedra, and faces with eight equivalent Lu(1)Lu8Si4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   5.849
_cell_length_c   5.849
_cell_angle_alpha   135.926
_cell_angle_beta   135.926
_cell_angle_gamma   64.094
_symmetry_Int_Tables_number   1
_cell_volume   95.508
_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
  Lu  Lu0  1  0.750  0.250  0.500  1.0
  Lu  Lu1  1  0.250  0.750  0.500  1.0
  Lu  Lu2  1  0.500  0.500  0.000  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Lu3Si is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Lu(1), four equivalent Lu(2), and four equivalent Si(1) atoms to form distorted LuLu8Si4 cuboctahedra that share corners with twelve equivalent Lu(1)Lu8Si4 cuboctahedra, edges with eight equivalent Lu(1)Lu8Si4 cuboctahedra, edges with eight equivalent Si(1)Lu12 cuboctahedra, faces with four equivalent Si(1)Lu12 cuboctahedra, and faces with ten equivalent Lu(1)Lu8Si4 cuboctahedra. In the second Lu site, Lu(2) is bonded in a square co-planar geometry to eight equivalent Lu(1) and four equivalent Si(1) atoms. Si(1) is bonded to four equivalent Lu(2) and eight equivalent Lu(1) atoms to form SiLu12 cuboctahedra that share corners with four equivalent Si(1)Lu12 cuboctahedra, edges with eight equivalent Si(1)Lu12 cuboctahedra, edges with sixteen equivalent Lu(1)Lu8Si4 cuboctahedra, faces with four equivalent Si(1)Lu12 cuboctahedra, and faces with eight equivalent Lu(1)Lu8Si4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Lu3Si
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.849
_cell_length_b   5.849
_cell_length_c   5.849
_cell_angle_alpha   135.926
_cell_angle_beta   135.926
_cell_angle_gamma   64.094
_symmetry_Int_Tables_number   1
_cell_volume   95.508
_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
  Lu  Lu0  1  0.750  0.250  0.500  1.0
  Lu  Lu1  1  0.250  0.750  0.500  1.0
  Lu  Lu2  1  0.500  0.500  0.000  1.0
  Si  Si3  1  0.000  0.000  0.000  1.0
[/CIF]
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