The material structure described by ZrVFe crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Fe(1); and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Fe(2); and three equivalent Fe(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Fe(2); and three equivalent Fe(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Fe(1); and four equivalent Fe(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Fe(2); and three equivalent Fe(1) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Fe(2); and three equivalent Fe(1) atoms. In the seventh Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Fe(1); and four equivalent Fe(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form VZr6Fe6 cuboctahedra that share corners with two equivalent V(3)Zr6V4Fe2 cuboctahedra, corners with four equivalent V(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6V4Fe2 cuboctahedra, corners with eight equivalent V(2)Zr6V4Fe2 cuboctahedra, edges with two equivalent V(1)Zr6Fe6 cuboctahedra, edges with four equivalent V(3)Zr6V4Fe2 cuboctahedra, faces with four equivalent V(2)Zr6V4Fe2 cuboctahedra, faces with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Zr6V2Fe4 cuboctahedra. In the second V site, V(2) is bonded to two Zr(1,1); four Zr(2,2,2,2); two equivalent V(2); two equivalent V(3); and two equivalent Fe(1) atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent V(1)Zr6Fe6 cuboctahedra, corners with four equivalent V(2)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6V4Fe2 cuboctahedra, corners with six equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with two equivalent V(2)Zr6V4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with two equivalent V(1)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with four equivalent V(2)Zr6V4Fe2 cuboctahedra, faces with four equivalent V(3)Zr6V4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra. In the third V site, V(3) is bonded to two Zr(1,1); four Zr(2,2); four equivalent V(2); and two equivalent Fe(1) atoms to form VZr6V4Fe2 cuboctahedra that share corners with two equivalent V(1)Zr6Fe6 cuboctahedra, corners with four equivalent V(3)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6V4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with two equivalent V(3)Zr6V4Fe2 cuboctahedra, edges with four equivalent V(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra, and faces with eight equivalent V(2)Zr6V4Fe2 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three Zr(1,1); three Zr(2,2); one V(1); one V(3); two equivalent V(2); and two equivalent Fe(2) atoms to form FeZr6V4Fe2 cuboctahedra that share corners with two equivalent V(1)Zr6Fe6 cuboctahedra, corners with two equivalent V(3)Zr6V4Fe2 cuboctahedra, corners with four equivalent V(2)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6V4Fe2 cuboctahedra, faces with three equivalent V(1)Zr6Fe6 cuboctahedra, faces with three equivalent V(3)Zr6V4Fe2 cuboctahedra, faces with six equivalent V(2)Zr6V4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6V2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Zr(2,2); four Zr(1,1,1); two equivalent V(1); two equivalent Fe(1); and two equivalent Fe(2) atoms to form distorted FeZr6V2Fe4 cuboctahedra that share corners with four equivalent V(3)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6V4Fe2 cuboctahedra, corners with six equivalent V(2)Zr6V4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with four equivalent V(2)Zr6V4Fe2 cuboctahedra, faces with two equivalent V(2)Zr6V4Fe2 cuboctahedra, faces with two equivalent V(3)Zr6V4Fe2 cuboctahedra, faces with four equivalent V(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, and faces with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrVFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.064
_cell_length_b   5.064
_cell_length_c   8.319
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.855
_symmetry_Int_Tables_number   1
_cell_volume   186.351
_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  0.331  0.331  0.566  1.0
  Zr  Zr1  1  0.665  0.665  0.447  1.0
  Zr  Zr2  1  0.665  0.665  0.053  1.0
  Zr  Zr3  1  0.331  0.331  0.934  1.0
  V  V4  1  0.839  0.839  0.750  1.0
  V  V5  1  0.165  0.664  0.250  1.0
  V  V6  1  0.664  0.165  0.250  1.0
  V  V7  1  0.168  0.168  0.250  1.0
  Fe  Fe8  1  0.999  0.999  0.503  1.0
  Fe  Fe9  1  0.999  0.999  0.997  1.0
  Fe  Fe10  1  0.835  0.339  0.750  1.0
  Fe  Fe11  1  0.339  0.835  0.750  1.0
[/CIF]
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The material structure described by ZrVFe crystallizes in the orthorhombic Amm2 space group. There are seven inequivalent Zr sites. In the first Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Fe(1); and four equivalent Fe(2) atoms. In the second Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Fe(2); and three equivalent Fe(1) atoms. In the third Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Fe(2); and three equivalent Fe(1) atoms. In the fourth Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Fe(1); and four equivalent Fe(2) atoms. In the fifth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Fe(2); and three equivalent Fe(1) atoms. In the sixth Zr site, Zr(2) is bonded in a 16-coordinate geometry to one Zr(2); three Zr(1,1); one V(1); two equivalent V(3); four equivalent V(2); two equivalent Fe(2); and three equivalent Fe(1) atoms. In the seventh Zr site, Zr(1) is bonded in a 16-coordinate geometry to one Zr(1); three Zr(2,2); one V(3); two equivalent V(1); two equivalent V(2); three equivalent Fe(1); and four equivalent Fe(2) atoms. There are three inequivalent V sites. In the first V site, V(1) is bonded to two Zr(2,2); four Zr(1,1); two equivalent Fe(1); and four equivalent Fe(2) atoms to form VZr6Fe6 cuboctahedra that share corners with two equivalent V(3)Zr6V4Fe2 cuboctahedra, corners with four equivalent V(1)Zr6Fe6 cuboctahedra, corners with four equivalent Fe(1)Zr6V4Fe2 cuboctahedra, corners with eight equivalent V(2)Zr6V4Fe2 cuboctahedra, edges with two equivalent V(1)Zr6Fe6 cuboctahedra, edges with four equivalent V(3)Zr6V4Fe2 cuboctahedra, faces with four equivalent V(2)Zr6V4Fe2 cuboctahedra, faces with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra, and faces with eight equivalent Fe(2)Zr6V2Fe4 cuboctahedra. In the second V site, V(2) is bonded to two Zr(1,1); four Zr(2,2,2,2); two equivalent V(2); two equivalent V(3); and two equivalent Fe(1) atoms to form VZr6V4Fe2 cuboctahedra that share corners with four equivalent V(1)Zr6Fe6 cuboctahedra, corners with four equivalent V(2)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6V4Fe2 cuboctahedra, corners with six equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with two equivalent V(2)Zr6V4Fe2 cuboctahedra, edges with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with two equivalent V(1)Zr6Fe6 cuboctahedra, faces with two equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with four equivalent V(2)Zr6V4Fe2 cuboctahedra, faces with four equivalent V(3)Zr6V4Fe2 cuboctahedra, and faces with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra. In the third V site, V(3) is bonded to two Zr(1,1); four Zr(2,2); four equivalent V(2); and two equivalent Fe(1) atoms to form VZr6V4Fe2 cuboctahedra that share corners with two equivalent V(1)Zr6Fe6 cuboctahedra, corners with four equivalent V(3)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(1)Zr6V4Fe2 cuboctahedra, corners with eight equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with two equivalent V(3)Zr6V4Fe2 cuboctahedra, edges with four equivalent V(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, faces with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra, and faces with eight equivalent V(2)Zr6V4Fe2 cuboctahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three Zr(1,1); three Zr(2,2); one V(1); one V(3); two equivalent V(2); and two equivalent Fe(2) atoms to form FeZr6V4Fe2 cuboctahedra that share corners with two equivalent V(1)Zr6Fe6 cuboctahedra, corners with two equivalent V(3)Zr6V4Fe2 cuboctahedra, corners with four equivalent V(2)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra, faces with two equivalent Fe(1)Zr6V4Fe2 cuboctahedra, faces with three equivalent V(1)Zr6Fe6 cuboctahedra, faces with three equivalent V(3)Zr6V4Fe2 cuboctahedra, faces with six equivalent V(2)Zr6V4Fe2 cuboctahedra, and faces with six equivalent Fe(2)Zr6V2Fe4 cuboctahedra. In the second Fe site, Fe(2) is bonded to two Zr(2,2); four Zr(1,1,1); two equivalent V(1); two equivalent Fe(1); and two equivalent Fe(2) atoms to form distorted FeZr6V2Fe4 cuboctahedra that share corners with four equivalent V(3)Zr6V4Fe2 cuboctahedra, corners with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, corners with four equivalent Fe(1)Zr6V4Fe2 cuboctahedra, corners with six equivalent V(2)Zr6V4Fe2 cuboctahedra, edges with two equivalent Fe(2)Zr6V2Fe4 cuboctahedra, edges with four equivalent V(2)Zr6V4Fe2 cuboctahedra, faces with two equivalent V(2)Zr6V4Fe2 cuboctahedra, faces with two equivalent V(3)Zr6V4Fe2 cuboctahedra, faces with four equivalent V(1)Zr6Fe6 cuboctahedra, faces with four equivalent Fe(2)Zr6V2Fe4 cuboctahedra, and faces with six equivalent Fe(1)Zr6V4Fe2 cuboctahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_ZrVFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.064
_cell_length_b   5.064
_cell_length_c   8.319
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   60.855
_symmetry_Int_Tables_number   1
_cell_volume   186.351
_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  0.331  0.331  0.566  1.0
  Zr  Zr1  1  0.665  0.665  0.447  1.0
  Zr  Zr2  1  0.665  0.665  0.053  1.0
  Zr  Zr3  1  0.331  0.331  0.934  1.0
  V  V4  1  0.839  0.839  0.750  1.0
  V  V5  1  0.165  0.664  0.250  1.0
  V  V6  1  0.664  0.165  0.250  1.0
  V  V7  1  0.168  0.168  0.250  1.0
  Fe  Fe8  1  0.999  0.999  0.503  1.0
  Fe  Fe9  1  0.999  0.999  0.997  1.0
  Fe  Fe10  1  0.835  0.339  0.750  1.0
  Fe  Fe11  1  0.339  0.835  0.750  1.0
[/CIF]
.