The material described by Nd4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Mn(3), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), one Mn(3), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Mn(1), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Mn(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Nd4Mn3NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.463
_cell_length_b   5.668
_cell_length_c   7.810
_cell_angle_alpha   89.812
_cell_angle_beta   89.630
_cell_angle_gamma   89.432
_symmetry_Int_Tables_number   1
_cell_volume   241.802
_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
  Nd  Nd0  1  0.488  0.554  0.753  1.0
  Nd  Nd1  1  0.016  0.059  0.754  1.0
  Nd  Nd2  1  0.512  0.446  0.247  1.0
  Nd  Nd3  1  0.984  0.941  0.246  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.215  0.801  0.956  1.0
  O  O9  1  0.292  0.298  0.548  1.0
  O  O10  1  0.783  0.195  0.450  1.0
  O  O11  1  0.697  0.715  0.047  1.0
  O  O12  1  0.785  0.199  0.044  1.0
  O  O13  1  0.708  0.702  0.452  1.0
  O  O14  1  0.217  0.805  0.550  1.0
  O  O15  1  0.303  0.285  0.953  1.0
  O  O16  1  0.591  0.975  0.757  1.0
  O  O17  1  0.914  0.478  0.743  1.0
  O  O18  1  0.409  0.025  0.243  1.0
  O  O19  1  0.086  0.522  0.257  1.0
[/CIF]
.
The material described by Nd4Mn3NiO12 is Orthorhombic Perovskite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a 8-coordinate geometry to one O(1), one O(3), one O(5), one O(6), two equivalent O(2), and two equivalent O(4) atoms. In the second Nd site, Nd(2) is bonded in a 8-coordinate geometry to one O(2), one O(4), one O(5), one O(6), two equivalent O(1), and two equivalent O(3) atoms. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form corner-sharing MnO6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. In the second Mn site, Mn(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-30°. Ni(1) is bonded to two equivalent O(1), two equivalent O(4), and two equivalent O(6) atoms to form NiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra and corners with four equivalent Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 28-29°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Mn(3), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), one Mn(1), and one Mn(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Mn(1), and one Mn(2) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Nd(2), two equivalent Nd(1), one Mn(3), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Mn(1), and one Mn(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Mn(2), and one Ni(1) atom. is represented by the CIF file [CIF]
data_Nd4Mn3NiO12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.463
_cell_length_b   5.668
_cell_length_c   7.810
_cell_angle_alpha   89.812
_cell_angle_beta   89.630
_cell_angle_gamma   89.432
_symmetry_Int_Tables_number   1
_cell_volume   241.802
_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
  Nd  Nd0  1  0.488  0.554  0.753  1.0
  Nd  Nd1  1  0.016  0.059  0.754  1.0
  Nd  Nd2  1  0.512  0.446  0.247  1.0
  Nd  Nd3  1  0.984  0.941  0.246  1.0
  Mn  Mn4  1  0.500  0.000  0.500  1.0
  Mn  Mn5  1  0.000  0.500  0.500  1.0
  Mn  Mn6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.215  0.801  0.956  1.0
  O  O9  1  0.292  0.298  0.548  1.0
  O  O10  1  0.783  0.195  0.450  1.0
  O  O11  1  0.697  0.715  0.047  1.0
  O  O12  1  0.785  0.199  0.044  1.0
  O  O13  1  0.708  0.702  0.452  1.0
  O  O14  1  0.217  0.805  0.550  1.0
  O  O15  1  0.303  0.285  0.953  1.0
  O  O16  1  0.591  0.975  0.757  1.0
  O  O17  1  0.914  0.478  0.743  1.0
  O  O18  1  0.409  0.025  0.243  1.0
  O  O19  1  0.086  0.522  0.257  1.0
[/CIF]
.