The compound described by V5FeO12 crystallizes in the monoclinic C2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-59°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-62°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent V(3)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V5FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.835
_cell_length_b   6.835
_cell_length_c   5.876
_cell_angle_alpha   75.102
_cell_angle_beta   75.102
_cell_angle_gamma   84.421
_symmetry_Int_Tables_number   1
_cell_volume   256.238
_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
  V  V0  1  0.085  0.915  0.500  1.0
  V  V1  1  0.792  0.613  0.009  1.0
  V  V2  1  0.608  0.795  0.514  1.0
  V  V3  1  0.387  0.208  0.991  1.0
  V  V4  1  0.205  0.392  0.486  1.0
  Fe  Fe5  1  0.914  0.086  0.000  1.0
  O  O6  1  0.964  0.807  0.883  1.0
  O  O7  1  0.910  0.383  0.029  1.0
  O  O8  1  0.812  0.959  0.405  1.0
  O  O9  1  0.629  0.641  0.809  1.0
  O  O10  1  0.617  0.090  0.971  1.0
  O  O11  1  0.651  0.635  0.302  1.0
  O  O12  1  0.359  0.371  0.191  1.0
  O  O13  1  0.367  0.901  0.537  1.0
  O  O14  1  0.365  0.349  0.698  1.0
  O  O15  1  0.193  0.036  0.117  1.0
  O  O16  1  0.099  0.633  0.463  1.0
  O  O17  1  0.041  0.188  0.595  1.0
[/CIF]
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The compound described by V5FeO12 crystallizes in the monoclinic C2 space group. There are three inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(6) atoms to form VO6 octahedra that share corners with two equivalent V(2)O4 tetrahedra, corners with four equivalent V(3)O4 tetrahedra, and edges with two equivalent Fe(1)O6 octahedra. In the second V site, V(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form VO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and corners with two equivalent V(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 31-59°. In the third V site, V(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form VO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent V(1)O6 octahedra, and corners with two equivalent V(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 27-62°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent V(3)O4 tetrahedra, corners with four equivalent V(2)O4 tetrahedra, and edges with two equivalent V(1)O6 octahedra. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one V(1), one V(2), and one Fe(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one V(2) and one Fe(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one V(3), and one Fe(1) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(2) and one V(3) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one V(1) and one V(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_V5FeO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.835
_cell_length_b   6.835
_cell_length_c   5.876
_cell_angle_alpha   75.102
_cell_angle_beta   75.102
_cell_angle_gamma   84.421
_symmetry_Int_Tables_number   1
_cell_volume   256.238
_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
  V  V0  1  0.085  0.915  0.500  1.0
  V  V1  1  0.792  0.613  0.009  1.0
  V  V2  1  0.608  0.795  0.514  1.0
  V  V3  1  0.387  0.208  0.991  1.0
  V  V4  1  0.205  0.392  0.486  1.0
  Fe  Fe5  1  0.914  0.086  0.000  1.0
  O  O6  1  0.964  0.807  0.883  1.0
  O  O7  1  0.910  0.383  0.029  1.0
  O  O8  1  0.812  0.959  0.405  1.0
  O  O9  1  0.629  0.641  0.809  1.0
  O  O10  1  0.617  0.090  0.971  1.0
  O  O11  1  0.651  0.635  0.302  1.0
  O  O12  1  0.359  0.371  0.191  1.0
  O  O13  1  0.367  0.901  0.537  1.0
  O  O14  1  0.365  0.349  0.698  1.0
  O  O15  1  0.193  0.036  0.117  1.0
  O  O16  1  0.099  0.633  0.463  1.0
  O  O17  1  0.041  0.188  0.595  1.0
[/CIF]
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