The material described by Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with eight equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)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 1-3°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with eight equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), four equivalent Mn(2), and one Ni(1) atom to form OMn5Ni octahedra that share corners with six equivalent O(1)Mn5Ni octahedra, edges with four equivalent O(1)Mn5Ni octahedra, and edges with eight equivalent O(2)Mn4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mn(1), two equivalent Mn(2), and two equivalent Ni(1) atoms to form OMn4Ni2 octahedra that share corners with six equivalent O(2)Mn4Ni2 octahedra, edges with four equivalent O(2)Mn4Ni2 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   3.141
_cell_length_b   5.428
_cell_length_c   5.428
_cell_angle_alpha   70.432
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.202
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.753  0.753  1.0
  O  O5  1  0.500  0.241  0.759  1.0
  O  O6  1  0.500  0.759  0.241  1.0
  O  O7  1  0.000  0.247  0.247  1.0
[/CIF]
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The material described by Mn3NiO4 is Caswellsilverite-like structured and crystallizes in the orthorhombic Cmmm space group. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with eight equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Mn site, Mn(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Mn(2)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 1-3°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with eight equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Mn(1), four equivalent Mn(2), and one Ni(1) atom to form OMn5Ni octahedra that share corners with six equivalent O(1)Mn5Ni octahedra, edges with four equivalent O(1)Mn5Ni octahedra, and edges with eight equivalent O(2)Mn4Ni2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to two equivalent Mn(1), two equivalent Mn(2), and two equivalent Ni(1) atoms to form OMn4Ni2 octahedra that share corners with six equivalent O(2)Mn4Ni2 octahedra, edges with four equivalent O(2)Mn4Ni2 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   3.141
_cell_length_b   5.428
_cell_length_c   5.428
_cell_angle_alpha   70.432
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   87.202
_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  0.000  0.500  0.500  1.0
  Mn  Mn1  1  0.500  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.000  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.000  0.753  0.753  1.0
  O  O5  1  0.500  0.241  0.759  1.0
  O  O6  1  0.500  0.759  0.241  1.0
  O  O7  1  0.000  0.247  0.247  1.0
[/CIF]
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