The compound described by Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(2), four equivalent Mn(1), and one Ni(1) atom to form OMn5Ni octahedra that share corners with six equivalent O(1)Mn5Ni octahedra, edges with four equivalent O(2)Mn2Ni4 octahedra, edges with four equivalent O(1)Mn5Ni octahedra, and edges with four equivalent O(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to two equivalent Mn(1) and four equivalent Ni(1) atoms to form OMn2Ni4 octahedra that share corners with two equivalent O(3)Mn6 octahedra, corners with four equivalent O(2)Mn2Ni4 octahedra, edges with four equivalent O(2)Mn2Ni4 octahedra, and edges with eight equivalent O(1)Mn5Ni octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form OMn6 octahedra that share corners with two equivalent O(2)Mn2Ni4 octahedra, corners with four equivalent O(3)Mn6 octahedra, edges with four equivalent O(3)Mn6 octahedra, and edges with eight equivalent O(1)Mn5Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mn3NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.149
_cell_length_b   3.149
_cell_length_c   8.891
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.143
_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
  Mn  Mn0  1  0.500  0.500  0.756  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.244  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.000  0.242  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.000  0.758  1.0
  O  O7  1  0.500  0.500  0.500  1.0
[/CIF]
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The compound described by Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the tetragonal P4/mmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(2), one O(3), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with four equivalent Mn(2)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Ni(1)O6 octahedra, and edges with eight equivalent Mn(1)O6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Mn(2), four equivalent Mn(1), and one Ni(1) atom to form OMn5Ni octahedra that share corners with six equivalent O(1)Mn5Ni octahedra, edges with four equivalent O(2)Mn2Ni4 octahedra, edges with four equivalent O(1)Mn5Ni octahedra, and edges with four equivalent O(3)Mn6 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second O site, O(2) is bonded to two equivalent Mn(1) and four equivalent Ni(1) atoms to form OMn2Ni4 octahedra that share corners with two equivalent O(3)Mn6 octahedra, corners with four equivalent O(2)Mn2Ni4 octahedra, edges with four equivalent O(2)Mn2Ni4 octahedra, and edges with eight equivalent O(1)Mn5Ni octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Mn(1) and four equivalent Mn(2) atoms to form OMn6 octahedra that share corners with two equivalent O(2)Mn2Ni4 octahedra, corners with four equivalent O(3)Mn6 octahedra, edges with four equivalent O(3)Mn6 octahedra, and edges with eight equivalent O(1)Mn5Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Mn3NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.149
_cell_length_b   3.149
_cell_length_c   8.891
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   88.143
_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
  Mn  Mn0  1  0.500  0.500  0.756  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.244  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.000  0.242  1.0
  O  O5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.000  0.000  0.758  1.0
  O  O7  1  0.500  0.500  0.500  1.0
[/CIF]
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