The material structure described by Dy3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to four equivalent Dy(1), four equivalent Dy(2), and four equivalent Zr(1) atoms to form DyDy8Zr4 cuboctahedra that share corners with twelve equivalent Dy(1)Dy8Zr4 cuboctahedra, edges with eight equivalent Dy(1)Dy8Zr4 cuboctahedra, edges with eight equivalent Dy(2)Dy8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Dy12 cuboctahedra, faces with four equivalent Dy(2)Dy8Zr4 cuboctahedra, faces with four equivalent Zr(1)Dy12 cuboctahedra, and faces with ten equivalent Dy(1)Dy8Zr4 cuboctahedra. In the second Dy site, Dy(2) is bonded to eight equivalent Dy(1) and four equivalent Zr(1) atoms to form DyDy8Zr4 cuboctahedra that share corners with four equivalent Dy(2)Dy8Zr4 cuboctahedra, corners with eight equivalent Zr(1)Dy12 cuboctahedra, edges with eight equivalent Dy(2)Dy8Zr4 cuboctahedra, edges with sixteen equivalent Dy(1)Dy8Zr4 cuboctahedra, faces with four equivalent Dy(2)Dy8Zr4 cuboctahedra, faces with six equivalent Zr(1)Dy12 cuboctahedra, and faces with eight equivalent Dy(1)Dy8Zr4 cuboctahedra. Zr(1) is bonded to four equivalent Dy(2) and eight equivalent Dy(1) atoms to form ZrDy12 cuboctahedra that share corners with four equivalent Zr(1)Dy12 cuboctahedra, corners with eight equivalent Dy(2)Dy8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Dy12 cuboctahedra, edges with sixteen equivalent Dy(1)Dy8Zr4 cuboctahedra, faces with four equivalent Zr(1)Dy12 cuboctahedra, faces with six equivalent Dy(2)Dy8Zr4 cuboctahedra, and faces with eight equivalent Dy(1)Dy8Zr4 cuboctahedra. is represented by the CIF card [CIF]
data_Dy3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   5.960
_cell_length_c   5.960
_cell_angle_alpha   131.694
_cell_angle_beta   131.694
_cell_angle_gamma   70.713
_symmetry_Int_Tables_number   1
_cell_volume   115.657
_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
  Dy  Dy0  1  0.750  0.250  0.500  1.0
  Dy  Dy1  1  0.250  0.750  0.500  1.0
  Dy  Dy2  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 Dy3Zr is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Dy sites. In the first Dy site, Dy(1) is bonded to four equivalent Dy(1), four equivalent Dy(2), and four equivalent Zr(1) atoms to form DyDy8Zr4 cuboctahedra that share corners with twelve equivalent Dy(1)Dy8Zr4 cuboctahedra, edges with eight equivalent Dy(1)Dy8Zr4 cuboctahedra, edges with eight equivalent Dy(2)Dy8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Dy12 cuboctahedra, faces with four equivalent Dy(2)Dy8Zr4 cuboctahedra, faces with four equivalent Zr(1)Dy12 cuboctahedra, and faces with ten equivalent Dy(1)Dy8Zr4 cuboctahedra. In the second Dy site, Dy(2) is bonded to eight equivalent Dy(1) and four equivalent Zr(1) atoms to form DyDy8Zr4 cuboctahedra that share corners with four equivalent Dy(2)Dy8Zr4 cuboctahedra, corners with eight equivalent Zr(1)Dy12 cuboctahedra, edges with eight equivalent Dy(2)Dy8Zr4 cuboctahedra, edges with sixteen equivalent Dy(1)Dy8Zr4 cuboctahedra, faces with four equivalent Dy(2)Dy8Zr4 cuboctahedra, faces with six equivalent Zr(1)Dy12 cuboctahedra, and faces with eight equivalent Dy(1)Dy8Zr4 cuboctahedra. Zr(1) is bonded to four equivalent Dy(2) and eight equivalent Dy(1) atoms to form ZrDy12 cuboctahedra that share corners with four equivalent Zr(1)Dy12 cuboctahedra, corners with eight equivalent Dy(2)Dy8Zr4 cuboctahedra, edges with eight equivalent Zr(1)Dy12 cuboctahedra, edges with sixteen equivalent Dy(1)Dy8Zr4 cuboctahedra, faces with four equivalent Zr(1)Dy12 cuboctahedra, faces with six equivalent Dy(2)Dy8Zr4 cuboctahedra, and faces with eight equivalent Dy(1)Dy8Zr4 cuboctahedra. is represented by the CIF card [CIF]
data_Dy3Zr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.960
_cell_length_b   5.960
_cell_length_c   5.960
_cell_angle_alpha   131.694
_cell_angle_beta   131.694
_cell_angle_gamma   70.713
_symmetry_Int_Tables_number   1
_cell_volume   115.657
_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
  Dy  Dy0  1  0.750  0.250  0.500  1.0
  Dy  Dy1  1  0.250  0.750  0.500  1.0
  Dy  Dy2  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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