The crystal structure described by Zr3MoFe8 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 12-coordinate geometry to three equivalent Zr(2), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Mo(1), three equivalent Fe(2), three equivalent Fe(4), and six equivalent Fe(1) atoms. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. Mo(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Mo(1), one Fe(3), one Fe(4), and four equivalent Fe(1) atoms to form FeZr4Fe6Mo2 cuboctahedra that share corners with two equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, corners with two equivalent Fe(4)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, corners with ten equivalent Fe(2)Zr5Fe6Mo cuboctahedra, edges with two equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, edges with four equivalent Fe(2)Zr5Fe6Mo cuboctahedra, faces with three equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, faces with three equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr5Fe6Mo cuboctahedra, and faces with eight equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Mo(1), one Fe(3), one Fe(4), and four equivalent Fe(2) atoms to form FeZr5Fe6Mo cuboctahedra that share corners with two equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, corners with two equivalent Fe(4)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(2)Zr5Fe6Mo cuboctahedra, corners with ten equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, edges with two equivalent Fe(2)Zr5Fe6Mo cuboctahedra, edges with four equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, faces with three equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, faces with three equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, and faces with eight equivalent Fe(2)Zr5Fe6Mo cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Zr(3), three equivalent Mo(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form FeZr3Fe6Mo3 cuboctahedra that share corners with six equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, corners with six equivalent Fe(2)Zr5Fe6Mo cuboctahedra, corners with six equivalent Fe(4)Zr6Fe6 cuboctahedra, edges with six equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, faces with nine equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, and faces with nine equivalent Fe(2)Zr5Fe6Mo cuboctahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Fe(1), and three equivalent Fe(2) atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, corners with six equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, corners with six equivalent Fe(2)Zr5Fe6Mo cuboctahedra, edges with six equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with nine equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, and faces with nine equivalent Fe(2)Zr5Fe6Mo cuboctahedra. is represented by the CIF file [CIF]
data_Zr3Fe8Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.535
_cell_length_b   8.535
_cell_length_c   8.535
_cell_angle_alpha   33.515
_cell_angle_beta   33.515
_cell_angle_gamma   33.515
_symmetry_Int_Tables_number   1
_cell_volume   168.822
_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  0.003  0.003  0.003  1.0
  Zr  Zr2  1  0.497  0.497  0.497  1.0
  Fe  Fe3  1  0.564  0.063  0.564  1.0
  Fe  Fe4  1  0.062  0.560  0.062  1.0
  Fe  Fe5  1  0.063  0.564  0.564  1.0
  Fe  Fe6  1  0.560  0.062  0.062  1.0
  Fe  Fe7  1  0.812  0.812  0.812  1.0
  Fe  Fe8  1  0.313  0.313  0.313  1.0
  Fe  Fe9  1  0.564  0.564  0.063  1.0
  Fe  Fe10  1  0.062  0.062  0.560  1.0
  Mo  Mo11  1  0.125  0.125  0.125  1.0
[/CIF]
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The crystal structure described by Zr3MoFe8 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 12-coordinate geometry to three equivalent Zr(2), three equivalent Fe(1), three equivalent Fe(4), and six equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to three equivalent Zr(1), one Mo(1), three equivalent Fe(2), three equivalent Fe(4), and six equivalent Fe(1) atoms. In the third Zr site, Zr(3) is bonded in a 15-coordinate geometry to three equivalent Mo(1), three equivalent Fe(1), three equivalent Fe(3), and six equivalent Fe(2) atoms. Mo(1) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(3), three equivalent Fe(2), three equivalent Fe(3), and six equivalent Fe(1) atoms. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one Zr(1), one Zr(3), two equivalent Zr(2), two equivalent Mo(1), one Fe(3), one Fe(4), and four equivalent Fe(1) atoms to form FeZr4Fe6Mo2 cuboctahedra that share corners with two equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, corners with two equivalent Fe(4)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, corners with ten equivalent Fe(2)Zr5Fe6Mo cuboctahedra, edges with two equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, edges with four equivalent Fe(2)Zr5Fe6Mo cuboctahedra, faces with three equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, faces with three equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr5Fe6Mo cuboctahedra, and faces with eight equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra. In the second Fe site, Fe(2) is bonded to one Zr(2), two equivalent Zr(1), two equivalent Zr(3), one Mo(1), one Fe(3), one Fe(4), and four equivalent Fe(2) atoms to form FeZr5Fe6Mo cuboctahedra that share corners with two equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, corners with two equivalent Fe(4)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(2)Zr5Fe6Mo cuboctahedra, corners with ten equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, edges with two equivalent Fe(2)Zr5Fe6Mo cuboctahedra, edges with four equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, faces with three equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, faces with three equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, and faces with eight equivalent Fe(2)Zr5Fe6Mo cuboctahedra. In the third Fe site, Fe(3) is bonded to three equivalent Zr(3), three equivalent Mo(1), three equivalent Fe(1), and three equivalent Fe(2) atoms to form FeZr3Fe6Mo3 cuboctahedra that share corners with six equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, corners with six equivalent Fe(2)Zr5Fe6Mo cuboctahedra, corners with six equivalent Fe(4)Zr6Fe6 cuboctahedra, edges with six equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, faces with nine equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, and faces with nine equivalent Fe(2)Zr5Fe6Mo cuboctahedra. In the fourth Fe site, Fe(4) is bonded to three equivalent Zr(1), three equivalent Zr(2), three equivalent Fe(1), and three equivalent Fe(2) atoms to form FeZr6Fe6 cuboctahedra that share corners with six equivalent Fe(3)Zr3Fe6Mo3 cuboctahedra, corners with six equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, corners with six equivalent Fe(2)Zr5Fe6Mo cuboctahedra, edges with six equivalent Fe(4)Zr6Fe6 cuboctahedra, faces with nine equivalent Fe(1)Zr4Fe6Mo2 cuboctahedra, and faces with nine equivalent Fe(2)Zr5Fe6Mo cuboctahedra. is represented by the CIF file [CIF]
data_Zr3Fe8Mo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.535
_cell_length_b   8.535
_cell_length_c   8.535
_cell_angle_alpha   33.515
_cell_angle_beta   33.515
_cell_angle_gamma   33.515
_symmetry_Int_Tables_number   1
_cell_volume   168.822
_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  0.003  0.003  0.003  1.0
  Zr  Zr2  1  0.497  0.497  0.497  1.0
  Fe  Fe3  1  0.564  0.063  0.564  1.0
  Fe  Fe4  1  0.062  0.560  0.062  1.0
  Fe  Fe5  1  0.063  0.564  0.564  1.0
  Fe  Fe6  1  0.560  0.062  0.062  1.0
  Fe  Fe7  1  0.812  0.812  0.812  1.0
  Fe  Fe8  1  0.313  0.313  0.313  1.0
  Fe  Fe9  1  0.564  0.564  0.063  1.0
  Fe  Fe10  1  0.062  0.062  0.560  1.0
  Mo  Mo11  1  0.125  0.125  0.125  1.0
[/CIF]
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