The compound described by MgFe3Ni2Sb(PO4)6 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(8) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Sb(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. Sb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form SbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe3Ni2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.797
_cell_length_b   8.797
_cell_length_c   8.797
_cell_angle_alpha   59.285
_cell_angle_beta   59.285
_cell_angle_gamma   59.285
_symmetry_Int_Tables_number   1
_cell_volume   473.492
_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
  Mg  Mg0  1  0.743  0.743  0.743  1.0
  Fe  Fe1  1  0.150  0.150  0.150  1.0
  Fe  Fe2  1  0.353  0.353  0.353  1.0
  Fe  Fe3  1  0.625  0.625  0.625  1.0
  Ni  Ni4  1  0.015  0.015  0.015  1.0
  Ni  Ni5  1  0.492  0.492  0.492  1.0
  Sb  Sb6  1  0.874  0.874  0.874  1.0
  P  P7  1  0.053  0.747  0.445  1.0
  P  P8  1  0.445  0.053  0.747  1.0
  P  P9  1  0.747  0.445  0.053  1.0
  P  P10  1  0.254  0.535  0.961  1.0
  P  P11  1  0.535  0.961  0.254  1.0
  P  P12  1  0.961  0.254  0.535  1.0
  O  O13  1  0.098  0.343  0.484  1.0
  O  O14  1  0.343  0.484  0.098  1.0
  O  O15  1  0.073  0.914  0.256  1.0
  O  O16  1  0.484  0.098  0.343  1.0
  O  O17  1  0.997  0.794  0.620  1.0
  O  O18  1  0.245  0.587  0.431  1.0
  O  O19  1  0.256  0.073  0.914  1.0
  O  O20  1  0.431  0.245  0.587  1.0
  O  O21  1  0.146  0.408  0.029  1.0
  O  O22  1  0.587  0.431  0.245  1.0
  O  O23  1  0.105  0.745  0.957  1.0
  O  O24  1  0.408  0.029  0.146  1.0
  O  O25  1  0.620  0.997  0.794  1.0
  O  O26  1  0.914  0.256  0.073  1.0
  O  O27  1  0.391  0.546  0.759  1.0
  O  O28  1  0.794  0.620  0.997  1.0
  O  O29  1  0.546  0.759  0.391  1.0
  O  O30  1  0.745  0.957  0.105  1.0
  O  O31  1  0.759  0.391  0.546  1.0
  O  O32  1  0.029  0.146  0.408  1.0
  O  O33  1  0.492  0.884  0.699  1.0
  O  O34  1  0.957  0.105  0.745  1.0
  O  O35  1  0.699  0.492  0.884  1.0
  O  O36  1  0.884  0.699  0.492  1.0
[/CIF]
.
The compound described by MgFe3Ni2Sb(PO4)6 crystallizes in the trigonal R3 space group. Mg(1) is bonded in a 6-coordinate geometry to three equivalent O(3) and three equivalent O(8) atoms. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(2) and three equivalent O(5) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form distorted FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. In the third Fe site, Fe(3) is bonded to three equivalent O(7) and three equivalent O(8) atoms to form FeO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(2) and three equivalent O(6) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Sb(1)O6 octahedra. In the second Ni site, Ni(2) is bonded to three equivalent O(4) and three equivalent O(7) atoms to form distorted NiO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Fe(3)O6 octahedra. Sb(1) is bonded to three equivalent O(3) and three equivalent O(6) atoms to form SbO6 octahedra that share corners with three equivalent P(1)O4 tetrahedra, corners with three equivalent P(2)O4 tetrahedra, and  a faceface with one Ni(1)O6 octahedra. There are two inequivalent P sites. In the first P site, P(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-50°. In the second P site, P(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form PO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra,  a cornercorner with one Fe(2)O6 octahedra,  a cornercorner with one Fe(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra,  a cornercorner with one Ni(2)O6 octahedra, and  a cornercorner with one Sb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-55°. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Fe(2) and one P(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one Fe(1), one Ni(1), and one P(1) atom. In the third O site, O(3) is bonded in a distorted T-shaped geometry to one Mg(1), one Sb(1), and one P(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(2), one Ni(2), and one P(1) atom. In the fifth O site, O(5) is bonded in a bent 150 degrees geometry to one Fe(1) and one P(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(1), one Sb(1), and one P(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Fe(3), one Ni(2), and one P(2) atom. In the eighth O site, O(8) is bonded in a distorted T-shaped geometry to one Mg(1), one Fe(3), and one P(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_MgFe3Ni2Sb(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.797
_cell_length_b   8.797
_cell_length_c   8.797
_cell_angle_alpha   59.285
_cell_angle_beta   59.285
_cell_angle_gamma   59.285
_symmetry_Int_Tables_number   1
_cell_volume   473.492
_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
  Mg  Mg0  1  0.743  0.743  0.743  1.0
  Fe  Fe1  1  0.150  0.150  0.150  1.0
  Fe  Fe2  1  0.353  0.353  0.353  1.0
  Fe  Fe3  1  0.625  0.625  0.625  1.0
  Ni  Ni4  1  0.015  0.015  0.015  1.0
  Ni  Ni5  1  0.492  0.492  0.492  1.0
  Sb  Sb6  1  0.874  0.874  0.874  1.0
  P  P7  1  0.053  0.747  0.445  1.0
  P  P8  1  0.445  0.053  0.747  1.0
  P  P9  1  0.747  0.445  0.053  1.0
  P  P10  1  0.254  0.535  0.961  1.0
  P  P11  1  0.535  0.961  0.254  1.0
  P  P12  1  0.961  0.254  0.535  1.0
  O  O13  1  0.098  0.343  0.484  1.0
  O  O14  1  0.343  0.484  0.098  1.0
  O  O15  1  0.073  0.914  0.256  1.0
  O  O16  1  0.484  0.098  0.343  1.0
  O  O17  1  0.997  0.794  0.620  1.0
  O  O18  1  0.245  0.587  0.431  1.0
  O  O19  1  0.256  0.073  0.914  1.0
  O  O20  1  0.431  0.245  0.587  1.0
  O  O21  1  0.146  0.408  0.029  1.0
  O  O22  1  0.587  0.431  0.245  1.0
  O  O23  1  0.105  0.745  0.957  1.0
  O  O24  1  0.408  0.029  0.146  1.0
  O  O25  1  0.620  0.997  0.794  1.0
  O  O26  1  0.914  0.256  0.073  1.0
  O  O27  1  0.391  0.546  0.759  1.0
  O  O28  1  0.794  0.620  0.997  1.0
  O  O29  1  0.546  0.759  0.391  1.0
  O  O30  1  0.745  0.957  0.105  1.0
  O  O31  1  0.759  0.391  0.546  1.0
  O  O32  1  0.029  0.146  0.408  1.0
  O  O33  1  0.492  0.884  0.699  1.0
  O  O34  1  0.957  0.105  0.745  1.0
  O  O35  1  0.699  0.492  0.884  1.0
  O  O36  1  0.884  0.699  0.492  1.0
[/CIF]
.