The compound described by Na2MnNiO4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ni(1) atoms to form ONa3Ni3 octahedra that share corners with three equivalent O(2)Na3Mn3 octahedra, corners with three equivalent O(1)Na3Ni3 octahedra, edges with three equivalent O(2)Na3Mn3 octahedra, and edges with nine equivalent O(1)Na3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Na(1) and three equivalent Mn(1) atoms to form ONa3Mn3 octahedra that share corners with three equivalent O(2)Na3Mn3 octahedra, corners with three equivalent O(1)Na3Ni3 octahedra, edges with three equivalent O(1)Na3Ni3 octahedra, and edges with nine equivalent O(2)Na3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_Na2MnNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.869
_cell_length_b   10.869
_cell_length_c   10.869
_cell_angle_alpha   16.163
_cell_angle_beta   16.163
_cell_angle_gamma   16.163
_symmetry_Int_Tables_number   1
_cell_volume   86.745
_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
  Na  Na0  1  0.747  0.747  0.747  1.0
  Na  Na1  1  0.253  0.253  0.253  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.366  0.366  0.366  1.0
  O  O5  1  0.866  0.866  0.866  1.0
  O  O6  1  0.134  0.134  0.134  1.0
  O  O7  1  0.634  0.634  0.634  1.0
[/CIF]
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The compound described by Na2MnNiO4 is Caswellsilverite-derived structured and crystallizes in the trigonal R-3m space group. Na(1) is bonded to three equivalent O(1) and three equivalent O(2) atoms to form distorted NaO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with six equivalent Na(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-13°. Mn(1) is bonded to six equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles are 13°. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Na(1)O6 octahedra, edges with six equivalent Na(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. There are two inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Na(1) and three equivalent Ni(1) atoms to form ONa3Ni3 octahedra that share corners with three equivalent O(2)Na3Mn3 octahedra, corners with three equivalent O(1)Na3Ni3 octahedra, edges with three equivalent O(2)Na3Mn3 octahedra, and edges with nine equivalent O(1)Na3Ni3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Na(1) and three equivalent Mn(1) atoms to form ONa3Mn3 octahedra that share corners with three equivalent O(2)Na3Mn3 octahedra, corners with three equivalent O(1)Na3Ni3 octahedra, edges with three equivalent O(1)Na3Ni3 octahedra, and edges with nine equivalent O(2)Na3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_Na2MnNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.869
_cell_length_b   10.869
_cell_length_c   10.869
_cell_angle_alpha   16.163
_cell_angle_beta   16.163
_cell_angle_gamma   16.163
_symmetry_Int_Tables_number   1
_cell_volume   86.745
_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
  Na  Na0  1  0.747  0.747  0.747  1.0
  Na  Na1  1  0.253  0.253  0.253  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.366  0.366  0.366  1.0
  O  O5  1  0.866  0.866  0.866  1.0
  O  O6  1  0.134  0.134  0.134  1.0
  O  O7  1  0.634  0.634  0.634  1.0
[/CIF]
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