The compound described by ZrMoFe crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Fe(1), and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), one Mo(1), two equivalent Mo(3), four equivalent Mo(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form MoZr6Fe6 cuboctahedra that share corners with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with eight equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with two equivalent Mo(1)Zr6Fe6 cuboctahedra, edges with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra. In the second Mo site, Mo(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Mo(2), two equivalent Mo(3), and two equivalent Fe(1) atoms to form MoZr6Fe2Mo4 cuboctahedra that share corners with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with six equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with two equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with two equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, and faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra. In the third Mo site, Mo(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), four equivalent Mo(2), and two equivalent Fe(1) atoms to form MoZr6Fe2Mo4 cuboctahedra that share corners with two equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with eight equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, edges with four equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, and faces with eight equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Mo(1), one Mo(3), two equivalent Mo(2), and two equivalent Fe(2) atoms to form distorted FeZr6Fe2Mo4 cuboctahedra that share corners with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with two equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, faces with three equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with three equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with six equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, and faces with six equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Mo(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form distorted FeZr6Fe4Mo2 cuboctahedra that share corners with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, corners with six equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with two equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, and faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrFeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.212
_cell_length_b   5.203
_cell_length_c   8.486
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.884
_symmetry_Int_Tables_number   1
_cell_volume   199.529
_cell_formula_units_Z   4
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  0.663  0.331  0.568  1.0
  Zr  Zr1  1  0.325  0.663  0.448  1.0
  Zr  Zr2  1  0.325  0.663  0.052  1.0
  Zr  Zr3  1  0.663  0.331  0.932  1.0
  Fe  Fe4  1  0.003  0.001  0.514  1.0
  Fe  Fe5  1  0.003  0.001  0.986  1.0
  Fe  Fe6  1  0.175  0.340  0.750  1.0
  Fe  Fe7  1  0.175  0.835  0.750  1.0
  Mo  Mo8  1  0.672  0.836  0.750  1.0
  Mo  Mo9  1  0.831  0.665  0.250  1.0
  Mo  Mo10  1  0.831  0.166  0.250  1.0
  Mo  Mo11  1  0.335  0.168  0.250  1.0
[/CIF]
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The compound described by ZrMoFe crystallizes in the orthorhombic Amm2 space group. There are two inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1), three equivalent Zr(2), one Mo(3), two equivalent Mo(1), two equivalent Mo(2), three equivalent Fe(1), and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 12-coordinate geometry to three equivalent Zr(1), one Mo(1), two equivalent Mo(3), four equivalent Mo(2), two equivalent Fe(2), and three equivalent Fe(1) atoms. There are three inequivalent Mo sites. In the first Mo site, Mo(1) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Fe(1), and four equivalent Fe(2) atoms to form MoZr6Fe6 cuboctahedra that share corners with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with eight equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with two equivalent Mo(1)Zr6Fe6 cuboctahedra, edges with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, and faces with eight equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra. In the second Mo site, Mo(2) is bonded to two equivalent Zr(1), four equivalent Zr(2), two equivalent Mo(2), two equivalent Mo(3), and two equivalent Fe(1) atoms to form MoZr6Fe2Mo4 cuboctahedra that share corners with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with six equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with two equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with two equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, and faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra. In the third Mo site, Mo(3) is bonded to two equivalent Zr(1), four equivalent Zr(2), four equivalent Mo(2), and two equivalent Fe(1) atoms to form MoZr6Fe2Mo4 cuboctahedra that share corners with two equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with eight equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, edges with four equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, and faces with eight equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent Zr(1), three equivalent Zr(2), one Mo(1), one Mo(3), two equivalent Mo(2), and two equivalent Fe(2) atoms to form distorted FeZr6Fe2Mo4 cuboctahedra that share corners with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with two equivalent Mo(1)Zr6Fe6 cuboctahedra, corners with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, faces with three equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with three equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with six equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, and faces with six equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra. In the second Fe site, Fe(2) is bonded to two equivalent Zr(2), four equivalent Zr(1), two equivalent Mo(1), two equivalent Fe(1), and two equivalent Fe(2) atoms to form distorted FeZr6Fe4Mo2 cuboctahedra that share corners with four equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra, corners with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, corners with six equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, edges with two equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, edges with four equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Mo(2)Zr6Fe2Mo4 cuboctahedra, faces with two equivalent Mo(3)Zr6Fe2Mo4 cuboctahedra, faces with four equivalent Mo(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6Fe4Mo2 cuboctahedra, and faces with six equivalent Fe(1)Zr6Fe2Mo4 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrFeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.212
_cell_length_b   5.203
_cell_length_c   8.486
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.884
_symmetry_Int_Tables_number   1
_cell_volume   199.529
_cell_formula_units_Z   4
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  0.663  0.331  0.568  1.0
  Zr  Zr1  1  0.325  0.663  0.448  1.0
  Zr  Zr2  1  0.325  0.663  0.052  1.0
  Zr  Zr3  1  0.663  0.331  0.932  1.0
  Fe  Fe4  1  0.003  0.001  0.514  1.0
  Fe  Fe5  1  0.003  0.001  0.986  1.0
  Fe  Fe6  1  0.175  0.340  0.750  1.0
  Fe  Fe7  1  0.175  0.835  0.750  1.0
  Mo  Mo8  1  0.672  0.836  0.750  1.0
  Mo  Mo9  1  0.831  0.665  0.250  1.0
  Mo  Mo10  1  0.831  0.166  0.250  1.0
  Mo  Mo11  1  0.335  0.168  0.250  1.0
[/CIF]
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