The material described by Na3Ta is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(1), four equivalent Na(2), and four equivalent Ta(1) atoms to form distorted NaNa8Ta4 cuboctahedra that share corners with twelve equivalent Na(1)Na8Ta4 cuboctahedra, edges with eight equivalent Na(1)Na8Ta4 cuboctahedra, edges with eight equivalent Ta(1)Na12 cuboctahedra, faces with four equivalent Ta(1)Na12 cuboctahedra, and faces with ten equivalent Na(1)Na8Ta4 cuboctahedra. In the second Na site, Na(2) is bonded in a distorted square co-planar geometry to eight equivalent Na(1) and four equivalent Ta(1) atoms. Ta(1) is bonded to four equivalent Na(2) and eight equivalent Na(1) atoms to form TaNa12 cuboctahedra that share corners with four equivalent Ta(1)Na12 cuboctahedra, edges with eight equivalent Ta(1)Na12 cuboctahedra, edges with sixteen equivalent Na(1)Na8Ta4 cuboctahedra, faces with four equivalent Ta(1)Na12 cuboctahedra, and faces with eight equivalent Na(1)Na8Ta4 cuboctahedra. is represented by the CIF file [CIF]
data_Na3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   6.113
_cell_length_c   6.113
_cell_angle_alpha   134.512
_cell_angle_beta   134.512
_cell_angle_gamma   66.290
_symmetry_Int_Tables_number   1
_cell_volume   114.378
_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  0.750  0.250  0.500  1.0
  Na  Na1  1  0.250  0.750  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material described by Na3Ta is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded to four equivalent Na(1), four equivalent Na(2), and four equivalent Ta(1) atoms to form distorted NaNa8Ta4 cuboctahedra that share corners with twelve equivalent Na(1)Na8Ta4 cuboctahedra, edges with eight equivalent Na(1)Na8Ta4 cuboctahedra, edges with eight equivalent Ta(1)Na12 cuboctahedra, faces with four equivalent Ta(1)Na12 cuboctahedra, and faces with ten equivalent Na(1)Na8Ta4 cuboctahedra. In the second Na site, Na(2) is bonded in a distorted square co-planar geometry to eight equivalent Na(1) and four equivalent Ta(1) atoms. Ta(1) is bonded to four equivalent Na(2) and eight equivalent Na(1) atoms to form TaNa12 cuboctahedra that share corners with four equivalent Ta(1)Na12 cuboctahedra, edges with eight equivalent Ta(1)Na12 cuboctahedra, edges with sixteen equivalent Na(1)Na8Ta4 cuboctahedra, faces with four equivalent Ta(1)Na12 cuboctahedra, and faces with eight equivalent Na(1)Na8Ta4 cuboctahedra. is represented by the CIF file [CIF]
data_Na3Ta
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.113
_cell_length_b   6.113
_cell_length_c   6.113
_cell_angle_alpha   134.512
_cell_angle_beta   134.512
_cell_angle_gamma   66.290
_symmetry_Int_Tables_number   1
_cell_volume   114.378
_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  0.750  0.250  0.500  1.0
  Na  Na1  1  0.250  0.750  0.500  1.0
  Na  Na2  1  0.500  0.500  0.000  1.0
  Ta  Ta3  1  0.000  0.000  0.000  1.0
[/CIF]
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