The material structure described by NaLu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Lu(2) and eight equivalent Lu(1) atoms to form NaLu12 cuboctahedra that share corners with four equivalent Na(1)Lu12 cuboctahedra, edges with eight equivalent Na(1)Lu12 cuboctahedra, edges with sixteen equivalent Lu(1)Na4Lu8 cuboctahedra, faces with four equivalent Na(1)Lu12 cuboctahedra, and faces with eight equivalent Lu(1)Na4Lu8 cuboctahedra. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Na(1), four equivalent Lu(1), and four equivalent Lu(2) atoms to form LuNa4Lu8 cuboctahedra that share corners with twelve equivalent Lu(1)Na4Lu8 cuboctahedra, edges with eight equivalent Na(1)Lu12 cuboctahedra, edges with eight equivalent Lu(1)Na4Lu8 cuboctahedra, faces with four equivalent Na(1)Lu12 cuboctahedra, and faces with ten equivalent Lu(1)Na4Lu8 cuboctahedra. In the second Lu site, Lu(2) is bonded in a distorted square co-planar geometry to four equivalent Na(1) and eight equivalent Lu(1) atoms. is represented by the CIF card [CIF]
data_NaLu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.238
_cell_length_b   6.238
_cell_length_c   6.238
_cell_angle_alpha   134.630
_cell_angle_beta   134.630
_cell_angle_gamma   66.106
_symmetry_Int_Tables_number   1
_cell_volume   121.023
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Lu  Lu1  1  0.750  0.250  0.500  1.0
  Lu  Lu2  1  0.250  0.750  0.500  1.0
  Lu  Lu3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material structure described by NaLu3 is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Lu(2) and eight equivalent Lu(1) atoms to form NaLu12 cuboctahedra that share corners with four equivalent Na(1)Lu12 cuboctahedra, edges with eight equivalent Na(1)Lu12 cuboctahedra, edges with sixteen equivalent Lu(1)Na4Lu8 cuboctahedra, faces with four equivalent Na(1)Lu12 cuboctahedra, and faces with eight equivalent Lu(1)Na4Lu8 cuboctahedra. There are two inequivalent Lu sites. In the first Lu site, Lu(1) is bonded to four equivalent Na(1), four equivalent Lu(1), and four equivalent Lu(2) atoms to form LuNa4Lu8 cuboctahedra that share corners with twelve equivalent Lu(1)Na4Lu8 cuboctahedra, edges with eight equivalent Na(1)Lu12 cuboctahedra, edges with eight equivalent Lu(1)Na4Lu8 cuboctahedra, faces with four equivalent Na(1)Lu12 cuboctahedra, and faces with ten equivalent Lu(1)Na4Lu8 cuboctahedra. In the second Lu site, Lu(2) is bonded in a distorted square co-planar geometry to four equivalent Na(1) and eight equivalent Lu(1) atoms. is represented by the CIF card [CIF]
data_NaLu3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.238
_cell_length_b   6.238
_cell_length_c   6.238
_cell_angle_alpha   134.630
_cell_angle_beta   134.630
_cell_angle_gamma   66.106
_symmetry_Int_Tables_number   1
_cell_volume   121.023
_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
  Na  Na0  1  0.000  0.000  0.000  1.0
  Lu  Lu1  1  0.750  0.250  0.500  1.0
  Lu  Lu2  1  0.250  0.750  0.500  1.0
  Lu  Lu3  1  0.500  0.500  0.000  1.0
[/CIF]
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