The compound described by Zr2Cr3Fe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four 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 Cr(3), two equivalent Cr(1), two equivalent Cr(2), three equivalent Cr(4), and four equivalent Fe(1) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), three equivalent Cr(4), four equivalent Cr(2), and two equivalent Fe(1) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Cr(3); two equivalent Cr(1); two equivalent Cr(2); three equivalent Cr(4); and four equivalent Fe(1) atoms. In the fourth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), three equivalent Cr(4), four equivalent Cr(2), and two equivalent Fe(1) atoms. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Cr(4); and four equivalent Fe(1) atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with two equivalent Cr(3)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, corners with eight equivalent Cr(2)Zr6Cr6 cuboctahedra, edges with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, edges with four equivalent Cr(3)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, and faces with eight equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra. In the second Cr site, Cr(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Cr(2); two equivalent Cr(3); and two equivalent Cr(4) atoms to form CrZr6Cr6 cuboctahedra that share corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr6 cuboctahedra, corners with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Cr(2)Zr6Cr6 cuboctahedra, edges with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(3)Zr6Cr6 cuboctahedra, and faces with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra. In the third Cr site, Cr(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Cr(4); and four equivalent Cr(2) atoms to form CrZr6Cr6 cuboctahedra that share corners with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(3)Zr6Cr6 cuboctahedra, corners with eight equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Cr(3)Zr6Cr6 cuboctahedra, edges with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, and faces with eight equivalent Cr(2)Zr6Cr6 cuboctahedra. In the fourth Cr site, Cr(4) is bonded to three equivalent Zr(1); three Zr(2,2); one Cr(1); one Cr(3); two equivalent Cr(2); and two equivalent Fe(1) atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(3)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr6 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, edges with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, faces with three equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(3)Zr6Cr6 cuboctahedra, faces with six equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra. Fe(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Cr(1); two equivalent Cr(4); and two equivalent Fe(1) atoms to form distorted FeZr6Cr4Fe2 cuboctahedra that share corners with four equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(3)Zr6Cr6 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with six equivalent Cr(2)Zr6Cr6 cuboctahedra, edges with two equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, edges with four equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with two equivalent Cr(3)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, and faces with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2Cr3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.033
_cell_length_c   8.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.272
_symmetry_Int_Tables_number   1
_cell_volume   179.881
_cell_formula_units_Z   2
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  0.666  0.334  0.686  1.0
  Zr  Zr1  1  0.333  0.667  0.808  1.0
  Zr  Zr2  1  0.333  0.667  0.192  1.0
  Zr  Zr3  1  0.666  0.334  0.314  1.0
  Cr  Cr4  1  0.170  0.830  0.500  1.0
  Cr  Cr5  1  0.338  0.168  0.000  1.0
  Cr  Cr6  1  0.832  0.662  0.000  1.0
  Cr  Cr7  1  0.832  0.168  0.000  1.0
  Cr  Cr8  1  1.000  0.000  0.253  1.0
  Cr  Cr9  1  1.000  0.000  0.747  1.0
  Fe  Fe10  1  0.663  0.833  0.500  1.0
  Fe  Fe11  1  0.167  0.337  0.500  1.0
[/CIF]
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The compound described by Zr2Cr3Fe is Hexagonal Laves-derived structured and crystallizes in the orthorhombic Amm2 space group. There are four 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 Cr(3), two equivalent Cr(1), two equivalent Cr(2), three equivalent Cr(4), and four equivalent Fe(1) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), three equivalent Cr(4), four equivalent Cr(2), and two equivalent Fe(1) atoms. In the third Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one Cr(3); two equivalent Cr(1); two equivalent Cr(2); three equivalent Cr(4); and four equivalent Fe(1) atoms. In the fourth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2), three equivalent Zr(1), one Cr(1), two equivalent Cr(3), three equivalent Cr(4), four equivalent Cr(2), and two equivalent Fe(1) atoms. There are four inequivalent Cr sites. In the first Cr site, Cr(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Cr(4); and four equivalent Fe(1) atoms to form CrZr6Cr2Fe4 cuboctahedra that share corners with two equivalent Cr(3)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, corners with eight equivalent Cr(2)Zr6Cr6 cuboctahedra, edges with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, edges with four equivalent Cr(3)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, and faces with eight equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra. In the second Cr site, Cr(2) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Cr(2); two equivalent Cr(3); and two equivalent Cr(4) atoms to form CrZr6Cr6 cuboctahedra that share corners with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr6 cuboctahedra, corners with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Cr(2)Zr6Cr6 cuboctahedra, edges with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with two equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with four equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(3)Zr6Cr6 cuboctahedra, and faces with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra. In the third Cr site, Cr(3) is bonded to two Zr(1,1); four Zr(2,2); two equivalent Cr(4); and four equivalent Cr(2) atoms to form CrZr6Cr6 cuboctahedra that share corners with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with four equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(3)Zr6Cr6 cuboctahedra, corners with eight equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, edges with two equivalent Cr(3)Zr6Cr6 cuboctahedra, edges with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, faces with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, and faces with eight equivalent Cr(2)Zr6Cr6 cuboctahedra. In the fourth Cr site, Cr(4) is bonded to three equivalent Zr(1); three Zr(2,2); one Cr(1); one Cr(3); two equivalent Cr(2); and two equivalent Fe(1) atoms to form CrZr6Cr4Fe2 cuboctahedra that share corners with two equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, corners with two equivalent Cr(3)Zr6Cr6 cuboctahedra, corners with four equivalent Cr(2)Zr6Cr6 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, edges with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, faces with two equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, faces with three equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with three equivalent Cr(3)Zr6Cr6 cuboctahedra, faces with six equivalent Cr(2)Zr6Cr6 cuboctahedra, and faces with six equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra. Fe(1) is bonded to two equivalent Zr(2); four Zr(1,1); two equivalent Cr(1); two equivalent Cr(4); and two equivalent Fe(1) atoms to form distorted FeZr6Cr4Fe2 cuboctahedra that share corners with four equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra, corners with four equivalent Cr(3)Zr6Cr6 cuboctahedra, corners with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, corners with six equivalent Cr(2)Zr6Cr6 cuboctahedra, edges with two equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, edges with four equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with two equivalent Cr(2)Zr6Cr6 cuboctahedra, faces with two equivalent Cr(3)Zr6Cr6 cuboctahedra, faces with four equivalent Cr(1)Zr6Cr2Fe4 cuboctahedra, faces with four equivalent Fe(1)Zr6Cr4Fe2 cuboctahedra, and faces with six equivalent Cr(4)Zr6Cr4Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Zr2Cr3Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.033
_cell_length_b   5.033
_cell_length_c   8.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   119.272
_symmetry_Int_Tables_number   1
_cell_volume   179.881
_cell_formula_units_Z   2
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  0.666  0.334  0.686  1.0
  Zr  Zr1  1  0.333  0.667  0.808  1.0
  Zr  Zr2  1  0.333  0.667  0.192  1.0
  Zr  Zr3  1  0.666  0.334  0.314  1.0
  Cr  Cr4  1  0.170  0.830  0.500  1.0
  Cr  Cr5  1  0.338  0.168  0.000  1.0
  Cr  Cr6  1  0.832  0.662  0.000  1.0
  Cr  Cr7  1  0.832  0.168  0.000  1.0
  Cr  Cr8  1  1.000  0.000  0.253  1.0
  Cr  Cr9  1  1.000  0.000  0.747  1.0
  Fe  Fe10  1  0.663  0.833  0.500  1.0
  Fe  Fe11  1  0.167  0.337  0.500  1.0
[/CIF]
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