The material described by Fe3Ni(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third Fe site, Fe(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Ni(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(2), one Ni(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(4) atom. is represented by the CIF card [CIF]
data_Fe3Ni(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   4.870
_cell_length_c   9.945
_cell_angle_alpha   89.811
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.701
_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
  Fe  Fe0  1  0.000  0.468  0.773  1.0
  Fe  Fe1  1  0.500  0.534  0.227  1.0
  Fe  Fe2  1  0.500  0.967  0.725  1.0
  Ni  Ni3  1  0.000  0.048  0.277  1.0
  P  P4  1  0.500  0.083  0.403  1.0
  P  P5  1  0.500  0.416  0.904  1.0
  P  P6  1  0.000  0.582  0.102  1.0
  P  P7  1  0.000  0.918  0.593  1.0
  O  O8  1  0.500  0.153  0.553  1.0
  O  O9  1  0.299  0.234  0.329  1.0
  O  O10  1  0.701  0.234  0.329  1.0
  O  O11  1  0.000  0.228  0.617  1.0
  O  O12  1  0.000  0.268  0.115  1.0
  O  O13  1  0.297  0.271  0.829  1.0
  O  O14  1  0.703  0.271  0.829  1.0
  O  O15  1  0.500  0.346  0.053  1.0
  O  O16  1  0.000  0.644  0.950  1.0
  O  O17  1  0.795  0.723  0.173  1.0
  O  O18  1  0.205  0.723  0.173  1.0
  O  O19  1  0.500  0.726  0.881  1.0
  O  O20  1  0.500  0.775  0.382  1.0
  O  O21  1  0.798  0.772  0.669  1.0
  O  O22  1  0.202  0.772  0.669  1.0
  O  O23  1  0.000  0.844  0.445  1.0
[/CIF]
.
The material described by Fe3Ni(PO4)4 crystallizes in the monoclinic Pm space group. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(3), one O(7), two equivalent O(11), and two equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with four equivalent Fe(3)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(2)O4 tetrahedra, and  an edgeedge with one P(4)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the second Fe site, Fe(2) is bonded to one O(10), one O(6), two equivalent O(2), and two equivalent O(8) atoms to form FeO6 octahedra that share corners with four equivalent Ni(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(3)O4 tetrahedra, and  an edgeedge with one P(1)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. In the third Fe site, Fe(3) is bonded to one O(1), one O(9), two equivalent O(11), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with four equivalent Fe(1)O6 octahedra,  a cornercorner with one P(1)O4 tetrahedra,  a cornercorner with one P(2)O4 tetrahedra, corners with two equivalent P(4)O4 tetrahedra, and  an edgeedge with one P(2)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. Ni(1) is bonded to one O(12), one O(4), two equivalent O(2), and two equivalent O(8) atoms to form distorted NiO6 octahedra that share corners with four equivalent Fe(2)O6 octahedra,  a cornercorner with one P(3)O4 tetrahedra,  a cornercorner with one P(4)O4 tetrahedra, corners with two equivalent P(1)O4 tetrahedra, and  an edgeedge with one P(3)O4 tetrahedra. The corner-sharing octahedral tilt angles are 49°. There are four inequivalent P sites. In the first P site, P(1) is bonded to one O(1), one O(10), and two equivalent O(2) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the second P site, P(2) is bonded to one O(6), one O(9), and two equivalent O(5) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. In the third P site, P(3) is bonded to one O(4), one O(7), and two equivalent O(8) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, and  an edgeedge with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 37-55°. In the fourth P site, P(4) is bonded to one O(12), one O(3), and two equivalent O(11) atoms to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, and  an edgeedge with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(3) and one P(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Fe(2), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted bent 150 degrees geometry to one Fe(1) and one P(4) atom. In the fourth O site, O(4) is bonded in a bent 120 degrees geometry to one Ni(1) and one P(3) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(2) atom. In the sixth O site, O(6) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(2), one Ni(1), and one P(3) atom. In the ninth O site, O(9) is bonded in a distorted bent 150 degrees geometry to one Fe(3) and one P(2) atom. In the tenth O site, O(10) is bonded in a distorted bent 150 degrees geometry to one Fe(2) and one P(1) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(3), and one P(4) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ni(1) and one P(4) atom. is represented by the CIF card [CIF]
data_Fe3Ni(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.899
_cell_length_b   4.870
_cell_length_c   9.945
_cell_angle_alpha   89.811
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   285.701
_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
  Fe  Fe0  1  0.000  0.468  0.773  1.0
  Fe  Fe1  1  0.500  0.534  0.227  1.0
  Fe  Fe2  1  0.500  0.967  0.725  1.0
  Ni  Ni3  1  0.000  0.048  0.277  1.0
  P  P4  1  0.500  0.083  0.403  1.0
  P  P5  1  0.500  0.416  0.904  1.0
  P  P6  1  0.000  0.582  0.102  1.0
  P  P7  1  0.000  0.918  0.593  1.0
  O  O8  1  0.500  0.153  0.553  1.0
  O  O9  1  0.299  0.234  0.329  1.0
  O  O10  1  0.701  0.234  0.329  1.0
  O  O11  1  0.000  0.228  0.617  1.0
  O  O12  1  0.000  0.268  0.115  1.0
  O  O13  1  0.297  0.271  0.829  1.0
  O  O14  1  0.703  0.271  0.829  1.0
  O  O15  1  0.500  0.346  0.053  1.0
  O  O16  1  0.000  0.644  0.950  1.0
  O  O17  1  0.795  0.723  0.173  1.0
  O  O18  1  0.205  0.723  0.173  1.0
  O  O19  1  0.500  0.726  0.881  1.0
  O  O20  1  0.500  0.775  0.382  1.0
  O  O21  1  0.798  0.772  0.669  1.0
  O  O22  1  0.202  0.772  0.669  1.0
  O  O23  1  0.000  0.844  0.445  1.0
[/CIF]
.