The material described by NaSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Sc(2) and eight equivalent Sc(1) atoms to form NaSc12 cuboctahedra that share corners with four equivalent Na(1)Sc12 cuboctahedra, corners with eight equivalent Sc(2)Na4Sc8 cuboctahedra, edges with eight equivalent Na(1)Sc12 cuboctahedra, edges with sixteen equivalent Sc(1)Na4Sc8 cuboctahedra, faces with four equivalent Na(1)Sc12 cuboctahedra, faces with six equivalent Sc(2)Na4Sc8 cuboctahedra, and faces with eight equivalent Sc(1)Na4Sc8 cuboctahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent Na(1), four equivalent Sc(1), and four equivalent Sc(2) atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with twelve equivalent Sc(1)Na4Sc8 cuboctahedra, edges with eight equivalent Na(1)Sc12 cuboctahedra, edges with eight equivalent Sc(1)Na4Sc8 cuboctahedra, edges with eight equivalent Sc(2)Na4Sc8 cuboctahedra, faces with four equivalent Na(1)Sc12 cuboctahedra, faces with four equivalent Sc(2)Na4Sc8 cuboctahedra, and faces with ten equivalent Sc(1)Na4Sc8 cuboctahedra. In the second Sc site, Sc(2) is bonded to four equivalent Na(1) and eight equivalent Sc(1) atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with four equivalent Sc(2)Na4Sc8 cuboctahedra, corners with eight equivalent Na(1)Sc12 cuboctahedra, edges with eight equivalent Sc(2)Na4Sc8 cuboctahedra, edges with sixteen equivalent Sc(1)Na4Sc8 cuboctahedra, faces with four equivalent Sc(2)Na4Sc8 cuboctahedra, faces with six equivalent Na(1)Sc12 cuboctahedra, and faces with eight equivalent Sc(1)Na4Sc8 cuboctahedra. is represented by the CIF card [CIF]
data_NaSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.843
_cell_length_b   5.843
_cell_length_c   5.843
_cell_angle_alpha   132.843
_cell_angle_beta   132.843
_cell_angle_gamma   68.901
_symmetry_Int_Tables_number   1
_cell_volume   105.286
_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
  Sc  Sc1  1  0.750  0.250  0.500  1.0
  Sc  Sc2  1  0.250  0.750  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
[/CIF]
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The material described by NaSc3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. Na(1) is bonded to four equivalent Sc(2) and eight equivalent Sc(1) atoms to form NaSc12 cuboctahedra that share corners with four equivalent Na(1)Sc12 cuboctahedra, corners with eight equivalent Sc(2)Na4Sc8 cuboctahedra, edges with eight equivalent Na(1)Sc12 cuboctahedra, edges with sixteen equivalent Sc(1)Na4Sc8 cuboctahedra, faces with four equivalent Na(1)Sc12 cuboctahedra, faces with six equivalent Sc(2)Na4Sc8 cuboctahedra, and faces with eight equivalent Sc(1)Na4Sc8 cuboctahedra. There are two inequivalent Sc sites. In the first Sc site, Sc(1) is bonded to four equivalent Na(1), four equivalent Sc(1), and four equivalent Sc(2) atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with twelve equivalent Sc(1)Na4Sc8 cuboctahedra, edges with eight equivalent Na(1)Sc12 cuboctahedra, edges with eight equivalent Sc(1)Na4Sc8 cuboctahedra, edges with eight equivalent Sc(2)Na4Sc8 cuboctahedra, faces with four equivalent Na(1)Sc12 cuboctahedra, faces with four equivalent Sc(2)Na4Sc8 cuboctahedra, and faces with ten equivalent Sc(1)Na4Sc8 cuboctahedra. In the second Sc site, Sc(2) is bonded to four equivalent Na(1) and eight equivalent Sc(1) atoms to form distorted ScNa4Sc8 cuboctahedra that share corners with four equivalent Sc(2)Na4Sc8 cuboctahedra, corners with eight equivalent Na(1)Sc12 cuboctahedra, edges with eight equivalent Sc(2)Na4Sc8 cuboctahedra, edges with sixteen equivalent Sc(1)Na4Sc8 cuboctahedra, faces with four equivalent Sc(2)Na4Sc8 cuboctahedra, faces with six equivalent Na(1)Sc12 cuboctahedra, and faces with eight equivalent Sc(1)Na4Sc8 cuboctahedra. is represented by the CIF card [CIF]
data_NaSc3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.843
_cell_length_b   5.843
_cell_length_c   5.843
_cell_angle_alpha   132.843
_cell_angle_beta   132.843
_cell_angle_gamma   68.901
_symmetry_Int_Tables_number   1
_cell_volume   105.286
_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
  Sc  Sc1  1  0.750  0.250  0.500  1.0
  Sc  Sc2  1  0.250  0.750  0.500  1.0
  Sc  Sc3  1  0.500  0.500  0.000  1.0
[/CIF]
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