The material structure described by Tb3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to four equivalent Tb(1), four equivalent Tb(2), and four equivalent Zr(1) atoms to form TbTb8Zr4 cuboctahedra that share corners with twelve equivalent Tb(1)Tb8Zr4 cuboctahedra, edges with eight equivalent Tb(1)Tb8Zr4 cuboctahedra, edges with eight equivalent Tb(2)Tb8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Tb12 cuboctahedra, faces with four equivalent Tb(2)Tb8Zr4 cuboctahedra, faces with four equivalent Zr(1)Tb12 cuboctahedra, and faces with ten equivalent Tb(1)Tb8Zr4 cuboctahedra. In the second Tb site, Tb(2) is bonded to eight equivalent Tb(1) and four equivalent Zr(1) atoms to form TbTb8Zr4 cuboctahedra that share corners with four equivalent Tb(2)Tb8Zr4 cuboctahedra, corners with eight equivalent Zr(1)Tb12 cuboctahedra, edges with eight equivalent Tb(2)Tb8Zr4 cuboctahedra, edges with sixteen equivalent Tb(1)Tb8Zr4 cuboctahedra, faces with four equivalent Tb(2)Tb8Zr4 cuboctahedra, faces with six equivalent Zr(1)Tb12 cuboctahedra, and faces with eight equivalent Tb(1)Tb8Zr4 cuboctahedra. Zr(1) is bonded to four equivalent Tb(2) and eight equivalent Tb(1) atoms to form ZrTb12 cuboctahedra that share corners with four equivalent Zr(1)Tb12 cuboctahedra, corners with eight equivalent Tb(2)Tb8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Tb12 cuboctahedra, edges with sixteen equivalent Tb(1)Tb8Zr4 cuboctahedra, faces with four equivalent Zr(1)Tb12 cuboctahedra, faces with six equivalent Tb(2)Tb8Zr4 cuboctahedra, and faces with eight equivalent Tb(1)Tb8Zr4 cuboctahedra. is represented by the CIF file [CIF]
data_Tb3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.980
_cell_length_b   5.980
_cell_length_c   5.980
_cell_angle_alpha   131.654
_cell_angle_beta   131.654
_cell_angle_gamma   70.776
_symmetry_Int_Tables_number   1
_cell_volume   116.931
_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
  Tb  Tb0  1  0.750  0.250  0.500  1.0
  Tb  Tb1  1  0.250  0.750  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
[/CIF]
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The material structure described by Tb3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Tb sites. In the first Tb site, Tb(1) is bonded to four equivalent Tb(1), four equivalent Tb(2), and four equivalent Zr(1) atoms to form TbTb8Zr4 cuboctahedra that share corners with twelve equivalent Tb(1)Tb8Zr4 cuboctahedra, edges with eight equivalent Tb(1)Tb8Zr4 cuboctahedra, edges with eight equivalent Tb(2)Tb8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Tb12 cuboctahedra, faces with four equivalent Tb(2)Tb8Zr4 cuboctahedra, faces with four equivalent Zr(1)Tb12 cuboctahedra, and faces with ten equivalent Tb(1)Tb8Zr4 cuboctahedra. In the second Tb site, Tb(2) is bonded to eight equivalent Tb(1) and four equivalent Zr(1) atoms to form TbTb8Zr4 cuboctahedra that share corners with four equivalent Tb(2)Tb8Zr4 cuboctahedra, corners with eight equivalent Zr(1)Tb12 cuboctahedra, edges with eight equivalent Tb(2)Tb8Zr4 cuboctahedra, edges with sixteen equivalent Tb(1)Tb8Zr4 cuboctahedra, faces with four equivalent Tb(2)Tb8Zr4 cuboctahedra, faces with six equivalent Zr(1)Tb12 cuboctahedra, and faces with eight equivalent Tb(1)Tb8Zr4 cuboctahedra. Zr(1) is bonded to four equivalent Tb(2) and eight equivalent Tb(1) atoms to form ZrTb12 cuboctahedra that share corners with four equivalent Zr(1)Tb12 cuboctahedra, corners with eight equivalent Tb(2)Tb8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Tb12 cuboctahedra, edges with sixteen equivalent Tb(1)Tb8Zr4 cuboctahedra, faces with four equivalent Zr(1)Tb12 cuboctahedra, faces with six equivalent Tb(2)Tb8Zr4 cuboctahedra, and faces with eight equivalent Tb(1)Tb8Zr4 cuboctahedra. is represented by the CIF file [CIF]
data_Tb3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.980
_cell_length_b   5.980
_cell_length_c   5.980
_cell_angle_alpha   131.654
_cell_angle_beta   131.654
_cell_angle_gamma   70.776
_symmetry_Int_Tables_number   1
_cell_volume   116.931
_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
  Tb  Tb0  1  0.750  0.250  0.500  1.0
  Tb  Tb1  1  0.250  0.750  0.500  1.0
  Tb  Tb2  1  0.500  0.500  0.000  1.0
  Zr  Zr3  1  0.000  0.000  0.000  1.0
[/CIF]
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