The structure described by La4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(6), and three equivalent O(4) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(5), and three equivalent O(3) atoms. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(2), one Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Mn(NiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.455
_cell_length_b   5.457
_cell_length_c   9.570
_cell_angle_alpha   91.270
_cell_angle_beta   105.881
_cell_angle_gamma   118.723
_symmetry_Int_Tables_number   1
_cell_volume   236.259
_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
  La  La0  1  0.252  0.627  0.879  1.0
  La  La1  1  0.247  0.124  0.371  1.0
  La  La2  1  0.753  0.876  0.629  1.0
  La  La3  1  0.748  0.373  0.121  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.498  0.248  0.749  1.0
  Ni  Ni6  1  0.502  0.752  0.251  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.817  0.187  0.878  1.0
  O  O9  1  0.824  0.691  0.381  1.0
  O  O10  1  0.688  0.348  0.588  1.0
  O  O11  1  0.694  0.849  0.092  1.0
  O  O12  1  0.239  0.830  0.656  1.0
  O  O13  1  0.243  0.338  0.153  1.0
  O  O14  1  0.306  0.151  0.908  1.0
  O  O15  1  0.312  0.652  0.412  1.0
  O  O16  1  0.757  0.662  0.847  1.0
  O  O17  1  0.761  0.170  0.344  1.0
  O  O18  1  0.176  0.309  0.619  1.0
  O  O19  1  0.183  0.813  0.122  1.0
[/CIF]
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The structure described by La4Mn(NiO4)3 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to one O(2), one O(5), two equivalent O(1), two equivalent O(6), and three equivalent O(4) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to one O(1), one O(6), two equivalent O(2), two equivalent O(5), and three equivalent O(3) atoms. Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 22°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom to form NiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 20-22°. In the second Ni site, Ni(2) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 20-21°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom. In the second O site, O(2) is bonded in a 3-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(2), one Mn(1), and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to three equivalent La(1), one Ni(1), and one Ni(2) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), two equivalent La(2), one Mn(1), and one Ni(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one La(2), two equivalent La(1), one Ni(1), and one Ni(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Mn(NiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.455
_cell_length_b   5.457
_cell_length_c   9.570
_cell_angle_alpha   91.270
_cell_angle_beta   105.881
_cell_angle_gamma   118.723
_symmetry_Int_Tables_number   1
_cell_volume   236.259
_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
  La  La0  1  0.252  0.627  0.879  1.0
  La  La1  1  0.247  0.124  0.371  1.0
  La  La2  1  0.753  0.876  0.629  1.0
  La  La3  1  0.748  0.373  0.121  1.0
  Mn  Mn4  1  0.000  0.500  0.500  1.0
  Ni  Ni5  1  0.498  0.248  0.749  1.0
  Ni  Ni6  1  0.502  0.752  0.251  1.0
  Ni  Ni7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.817  0.187  0.878  1.0
  O  O9  1  0.824  0.691  0.381  1.0
  O  O10  1  0.688  0.348  0.588  1.0
  O  O11  1  0.694  0.849  0.092  1.0
  O  O12  1  0.239  0.830  0.656  1.0
  O  O13  1  0.243  0.338  0.153  1.0
  O  O14  1  0.306  0.151  0.908  1.0
  O  O15  1  0.312  0.652  0.412  1.0
  O  O16  1  0.757  0.662  0.847  1.0
  O  O17  1  0.761  0.170  0.344  1.0
  O  O18  1  0.176  0.309  0.619  1.0
  O  O19  1  0.183  0.813  0.122  1.0
[/CIF]
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