The structure described by MgFe2(NiO3)2 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-44°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OMgFe2Ni2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OMgFe2Ni2 trigonal bipyramids. is represented by the CIF card [CIF]
data_MgFe2(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.760
_cell_length_b   5.759
_cell_length_c   5.759
_cell_angle_alpha   53.165
_cell_angle_beta   53.164
_cell_angle_gamma   53.157
_symmetry_Int_Tables_number   1
_cell_volume   113.439
_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  0.701  0.701  0.701  1.0
  Fe  Fe1  1  0.170  0.170  0.169  1.0
  Fe  Fe2  1  0.981  0.982  0.982  1.0
  Ni  Ni3  1  0.343  0.343  0.344  1.0
  Ni  Ni4  1  0.513  0.512  0.513  1.0
  O  O5  1  0.106  0.770  0.385  1.0
  O  O6  1  0.576  0.928  0.276  1.0
  O  O7  1  0.276  0.576  0.928  1.0
  O  O8  1  0.770  0.385  0.106  1.0
  O  O9  1  0.386  0.106  0.770  1.0
  O  O10  1  0.928  0.276  0.576  1.0
[/CIF]
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The structure described by MgFe2(NiO3)2 crystallizes in the trigonal R3 space group. Mg(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted MgO6 octahedra that share corners with three equivalent Ni(2)O6 octahedra, corners with six equivalent Fe(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-59°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form FeO6 octahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(2)O6 octahedra,  a faceface with one Fe(2)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-54°. In the second Fe site, Fe(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted FeO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with six equivalent Ni(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and  a faceface with one Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-55°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Ni(2)O6 octahedra, edges with three equivalent Mg(1)O6 octahedra, edges with three equivalent Fe(2)O6 octahedra,  a faceface with one Fe(1)O6 octahedra, and  a faceface with one Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 42-44°. In the second Ni site, Ni(2) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form NiO6 octahedra that share corners with three equivalent Mg(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, corners with six equivalent Fe(2)O6 octahedra, edges with three equivalent Fe(1)O6 octahedra,  a faceface with one Mg(1)O6 octahedra, and  a faceface with one Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 39-59°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mg(1), one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OMgFe2Ni2 trigonal bipyramids. In the second O site, O(2) is bonded to one Mg(1), one Fe(1), one Fe(2), one Ni(1), and one Ni(2) atom to form a mixture of distorted edge and corner-sharing OMgFe2Ni2 trigonal bipyramids. is represented by the CIF card [CIF]
data_MgFe2(NiO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.760
_cell_length_b   5.759
_cell_length_c   5.759
_cell_angle_alpha   53.165
_cell_angle_beta   53.164
_cell_angle_gamma   53.157
_symmetry_Int_Tables_number   1
_cell_volume   113.439
_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  0.701  0.701  0.701  1.0
  Fe  Fe1  1  0.170  0.170  0.169  1.0
  Fe  Fe2  1  0.981  0.982  0.982  1.0
  Ni  Ni3  1  0.343  0.343  0.344  1.0
  Ni  Ni4  1  0.513  0.512  0.513  1.0
  O  O5  1  0.106  0.770  0.385  1.0
  O  O6  1  0.576  0.928  0.276  1.0
  O  O7  1  0.276  0.576  0.928  1.0
  O  O8  1  0.770  0.385  0.106  1.0
  O  O9  1  0.386  0.106  0.770  1.0
  O  O10  1  0.928  0.276  0.576  1.0
[/CIF]
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