The crystal structure described by Zr3NbZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(2), three equivalent Zn(1), three equivalent Zn(4), and six equivalent Zn(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Nb(1), three equivalent Zn(2), three equivalent Zn(4), and six equivalent Zn(1) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Nb(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. Nb(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Nb(1), one Zn(3), one Zn(4), and four equivalent Zn(1) atoms to form ZnZr4Nb2Zn6 cuboctahedra that share corners with two equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with two equivalent Zn(4)Zr6Zn6 cuboctahedra, corners with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with ten equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with two equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, edges with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, faces with three equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with three equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, and faces with eight equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Nb(1), one Zn(3), one Zn(4), and four equivalent Zn(2) atoms to form ZnZr5NbZn6 cuboctahedra that share corners with two equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with two equivalent Zn(4)Zr6Zn6 cuboctahedra, corners with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, corners with ten equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, edges with two equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, faces with three equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with three equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with eight equivalent Zn(2)Zr5NbZn6 cuboctahedra. In the third Zn site, Zn(3) is bonded to three equivalent Zr(3), three equivalent Nb(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnZr3Nb3Zn6 cuboctahedra that share corners with six equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with six equivalent Zn(2)Zr5NbZn6 cuboctahedra, corners with six equivalent Zn(4)Zr6Zn6 cuboctahedra, edges with six equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Zr5NbZn6 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with six equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with six equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with six equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Zr5NbZn6 cuboctahedra. is represented by the CIF card [CIF]
data_Zr3NbZn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.978
_cell_length_b   8.978
_cell_length_c   8.978
_cell_angle_alpha   33.721
_cell_angle_beta   33.721
_cell_angle_gamma   33.721
_symmetry_Int_Tables_number   1
_cell_volume   198.715
_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
  Zr  Zr0  1  0.625  0.625  0.625  1.0
  Zr  Zr1  1  0.002  0.002  0.002  1.0
  Zr  Zr2  1  0.499  0.499  0.499  1.0
  Nb  Nb3  1  0.125  0.125  0.125  1.0
  Zn  Zn4  1  0.563  0.065  0.563  1.0
  Zn  Zn5  1  0.063  0.558  0.063  1.0
  Zn  Zn6  1  0.065  0.563  0.563  1.0
  Zn  Zn7  1  0.558  0.063  0.063  1.0
  Zn  Zn8  1  0.812  0.812  0.812  1.0
  Zn  Zn9  1  0.313  0.313  0.313  1.0
  Zn  Zn10  1  0.563  0.563  0.065  1.0
  Zn  Zn11  1  0.063  0.063  0.558  1.0
[/CIF]
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The crystal structure described by Zr3NbZn8 is Hexagonal Laves-derived structured and crystallizes in the trigonal R3m space group. There are three inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(3), three equivalent Zr(2), three equivalent Zn(1), three equivalent Zn(4), and six equivalent Zn(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Nb(1), three equivalent Zn(2), three equivalent Zn(4), and six equivalent Zn(1) atoms. In the third Zr site, Zr(3) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Nb(1), three equivalent Zn(1), three equivalent Zn(3), and six equivalent Zn(2) atoms. Nb(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Zn(2), three equivalent Zn(3), and six equivalent Zn(1) atoms. There are four inequivalent Zn sites. In the first Zn site, Zn(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Nb(1), one Zn(3), one Zn(4), and four equivalent Zn(1) atoms to form ZnZr4Nb2Zn6 cuboctahedra that share corners with two equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with two equivalent Zn(4)Zr6Zn6 cuboctahedra, corners with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with ten equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with two equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, edges with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, faces with three equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with three equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, and faces with eight equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra. In the second Zn site, Zn(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Nb(1), one Zn(3), one Zn(4), and four equivalent Zn(2) atoms to form ZnZr5NbZn6 cuboctahedra that share corners with two equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with two equivalent Zn(4)Zr6Zn6 cuboctahedra, corners with four equivalent Zn(2)Zr5NbZn6 cuboctahedra, corners with ten equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, edges with two equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, faces with three equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with three equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with four equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with eight equivalent Zn(2)Zr5NbZn6 cuboctahedra. In the third Zn site, Zn(3) is bonded to three equivalent Zr(3), three equivalent Nb(1), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnZr3Nb3Zn6 cuboctahedra that share corners with six equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with six equivalent Zn(2)Zr5NbZn6 cuboctahedra, corners with six equivalent Zn(4)Zr6Zn6 cuboctahedra, edges with six equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Zr5NbZn6 cuboctahedra. In the fourth Zn site, Zn(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Zn(1), and three equivalent Zn(2) atoms to form ZnZr6Zn6 cuboctahedra that share corners with six equivalent Zn(3)Zr3Nb3Zn6 cuboctahedra, corners with six equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, corners with six equivalent Zn(2)Zr5NbZn6 cuboctahedra, edges with six equivalent Zn(4)Zr6Zn6 cuboctahedra, faces with nine equivalent Zn(1)Zr4Nb2Zn6 cuboctahedra, and faces with nine equivalent Zn(2)Zr5NbZn6 cuboctahedra. is represented by the CIF card [CIF]
data_Zr3NbZn8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.978
_cell_length_b   8.978
_cell_length_c   8.978
_cell_angle_alpha   33.721
_cell_angle_beta   33.721
_cell_angle_gamma   33.721
_symmetry_Int_Tables_number   1
_cell_volume   198.715
_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
  Zr  Zr0  1  0.625  0.625  0.625  1.0
  Zr  Zr1  1  0.002  0.002  0.002  1.0
  Zr  Zr2  1  0.499  0.499  0.499  1.0
  Nb  Nb3  1  0.125  0.125  0.125  1.0
  Zn  Zn4  1  0.563  0.065  0.563  1.0
  Zn  Zn5  1  0.063  0.558  0.063  1.0
  Zn  Zn6  1  0.065  0.563  0.563  1.0
  Zn  Zn7  1  0.558  0.063  0.063  1.0
  Zn  Zn8  1  0.812  0.812  0.812  1.0
  Zn  Zn9  1  0.313  0.313  0.313  1.0
  Zn  Zn10  1  0.563  0.563  0.065  1.0
  Zn  Zn11  1  0.063  0.063  0.558  1.0
[/CIF]
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