The material structure described by Nd4Mn(NiO4)3 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. Mn(1) 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 Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are three inequivalent Ni sites. In the first Ni site, 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 Ni(3)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. 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(1), 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 Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Ni(2), and one Ni(3) 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(1), 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 Ni(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Ni(1), and one Ni(3) atom. is represented by the CIF card [CIF]
data_Nd4Mn(NiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.444
_cell_length_b   5.536
_cell_length_c   7.716
_cell_angle_alpha   90.174
_cell_angle_beta   90.044
_cell_angle_gamma   90.146
_symmetry_Int_Tables_number   1
_cell_volume   232.511
_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  0.511  0.547  0.253  1.0
  Nd  Nd1  1  0.989  0.050  0.252  1.0
  Nd  Nd2  1  0.489  0.453  0.747  1.0
  Nd  Nd3  1  0.011  0.950  0.748  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.500  0.000  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.782  0.797  0.043  1.0
  O  O9  1  0.718  0.293  0.457  1.0
  O  O10  1  0.206  0.217  0.544  1.0
  O  O11  1  0.298  0.718  0.955  1.0
  O  O12  1  0.218  0.203  0.957  1.0
  O  O13  1  0.282  0.707  0.543  1.0
  O  O14  1  0.794  0.783  0.456  1.0
  O  O15  1  0.702  0.282  0.045  1.0
  O  O16  1  0.419  0.982  0.244  1.0
  O  O17  1  0.082  0.481  0.256  1.0
  O  O18  1  0.581  0.018  0.756  1.0
  O  O19  1  0.918  0.519  0.744  1.0
[/CIF]
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The material structure described by Nd4Mn(NiO4)3 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. Mn(1) 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 Ni(2)O6 octahedra and corners with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. There are three inequivalent Ni sites. In the first Ni site, 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 Ni(3)O6 octahedra and corners with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. In the second Ni site, Ni(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms to form NiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra and corners with four equivalent Ni(3)O6 octahedra. The corner-sharing octahedral tilt angles are 26°. In the third Ni site, Ni(3) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(6) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 26-27°. 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(1), 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 Ni(2), and one Ni(3) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Nd(1), two equivalent Nd(2), one Ni(2), and one Ni(3) 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(1), 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 Ni(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Nd(1), one Nd(2), one Ni(1), and one Ni(3) atom. is represented by the CIF card [CIF]
data_Nd4Mn(NiO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.444
_cell_length_b   5.536
_cell_length_c   7.716
_cell_angle_alpha   90.174
_cell_angle_beta   90.044
_cell_angle_gamma   90.146
_symmetry_Int_Tables_number   1
_cell_volume   232.511
_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  0.511  0.547  0.253  1.0
  Nd  Nd1  1  0.989  0.050  0.252  1.0
  Nd  Nd2  1  0.489  0.453  0.747  1.0
  Nd  Nd3  1  0.011  0.950  0.748  1.0
  Mn  Mn4  1  0.500  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.500  0.000  0.500  1.0
  Ni  Ni7  1  0.000  0.500  0.500  1.0
  O  O8  1  0.782  0.797  0.043  1.0
  O  O9  1  0.718  0.293  0.457  1.0
  O  O10  1  0.206  0.217  0.544  1.0
  O  O11  1  0.298  0.718  0.955  1.0
  O  O12  1  0.218  0.203  0.957  1.0
  O  O13  1  0.282  0.707  0.543  1.0
  O  O14  1  0.794  0.783  0.456  1.0
  O  O15  1  0.702  0.282  0.045  1.0
  O  O16  1  0.419  0.982  0.244  1.0
  O  O17  1  0.082  0.481  0.256  1.0
  O  O18  1  0.581  0.018  0.756  1.0
  O  O19  1  0.918  0.519  0.744  1.0
[/CIF]
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