The material structure described by VFe(PO4)2 crystallizes in the monoclinic P2_1/m space group. V(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. Fe(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with four equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-58°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF file [CIF]
data_VFe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   4.913
_cell_length_c   10.048
_cell_angle_alpha   89.848
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.066
_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
  V  V0  1  0.250  0.523  0.772  1.0
  V  V1  1  0.750  0.477  0.228  1.0
  Fe  Fe2  1  0.750  0.029  0.727  1.0
  Fe  Fe3  1  0.250  0.971  0.273  1.0
  P  P4  1  0.750  0.585  0.901  1.0
  P  P5  1  0.250  0.086  0.596  1.0
  P  P6  1  0.750  0.914  0.404  1.0
  P  P7  1  0.250  0.415  0.099  1.0
  O  O8  1  0.250  0.358  0.950  1.0
  O  O9  1  0.750  0.278  0.877  1.0
  O  O10  1  0.952  0.734  0.828  1.0
  O  O11  1  0.548  0.734  0.828  1.0
  O  O12  1  0.047  0.234  0.670  1.0
  O  O13  1  0.453  0.234  0.670  1.0
  O  O14  1  0.250  0.783  0.624  1.0
  O  O15  1  0.750  0.855  0.553  1.0
  O  O16  1  0.250  0.145  0.447  1.0
  O  O17  1  0.750  0.217  0.376  1.0
  O  O18  1  0.953  0.766  0.330  1.0
  O  O19  1  0.547  0.766  0.330  1.0
  O  O20  1  0.452  0.266  0.172  1.0
  O  O21  1  0.048  0.266  0.172  1.0
  O  O22  1  0.250  0.722  0.123  1.0
  O  O23  1  0.750  0.642  0.050  1.0
[/CIF]
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The material structure described by VFe(PO4)2 crystallizes in the monoclinic P2_1/m space group. V(1) is bonded to one O(1), one O(5), two equivalent O(3), and two equivalent O(4) atoms to form distorted VO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with three equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. Fe(1) is bonded to one O(2), one O(6), two equivalent O(3), and two equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with four equivalent V(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-49°. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with three equivalent V(1)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 35-58°. In the second P site, P(2) is bonded to one O(5), one O(6), and two equivalent O(4) atoms to form PO4 tetrahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra, and  an edgeedge with one V(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-57°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one V(1) and one P(1) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(1) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one V(1), one Fe(1), and one P(2) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one V(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. is represented by the CIF file [CIF]
data_VFe(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.917
_cell_length_b   4.913
_cell_length_c   10.048
_cell_angle_alpha   89.848
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   292.066
_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
  V  V0  1  0.250  0.523  0.772  1.0
  V  V1  1  0.750  0.477  0.228  1.0
  Fe  Fe2  1  0.750  0.029  0.727  1.0
  Fe  Fe3  1  0.250  0.971  0.273  1.0
  P  P4  1  0.750  0.585  0.901  1.0
  P  P5  1  0.250  0.086  0.596  1.0
  P  P6  1  0.750  0.914  0.404  1.0
  P  P7  1  0.250  0.415  0.099  1.0
  O  O8  1  0.250  0.358  0.950  1.0
  O  O9  1  0.750  0.278  0.877  1.0
  O  O10  1  0.952  0.734  0.828  1.0
  O  O11  1  0.548  0.734  0.828  1.0
  O  O12  1  0.047  0.234  0.670  1.0
  O  O13  1  0.453  0.234  0.670  1.0
  O  O14  1  0.250  0.783  0.624  1.0
  O  O15  1  0.750  0.855  0.553  1.0
  O  O16  1  0.250  0.145  0.447  1.0
  O  O17  1  0.750  0.217  0.376  1.0
  O  O18  1  0.953  0.766  0.330  1.0
  O  O19  1  0.547  0.766  0.330  1.0
  O  O20  1  0.452  0.266  0.172  1.0
  O  O21  1  0.048  0.266  0.172  1.0
  O  O22  1  0.250  0.722  0.123  1.0
  O  O23  1  0.750  0.642  0.050  1.0
[/CIF]
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