The structure described by Nd4Ni3O8 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with twelve equivalent O(2)Nd4Ni2 octahedra, corners with four equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(2)Nd4Ni2 octahedra, and edges with four equivalent O(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-68°. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Ni(1) atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent O(2)Nd4Ni2 octahedra, corners with six equivalent O(3)Nd4Ni2 octahedra, corners with six equivalent O(1)Nd4 tetrahedra,  an edgeedge with one O(3)Nd4Ni2 octahedra, edges with two equivalent O(2)Nd4Ni2 octahedra,  an edgeedge with one O(1)Nd4 tetrahedra, and faces with four equivalent O(2)Nd4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the third O site, O(3) is bonded to four equivalent Nd(2) and two equivalent Ni(2) atoms to form a mixture of edge, face, and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.963
_cell_length_b   3.963
_cell_length_c   13.016
_cell_angle_alpha   98.756
_cell_angle_beta   98.756
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.598
_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  0.702  0.702  0.403  1.0
  Nd  Nd1  1  0.298  0.298  0.597  1.0
  Nd  Nd2  1  0.566  0.566  0.133  1.0
  Nd  Nd3  1  0.434  0.434  0.867  1.0
  Ni  Ni4  1  0.875  0.875  0.750  1.0
  Ni  Ni5  1  0.125  0.125  0.250  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.750  0.250  0.500  1.0
  O  O9  1  0.875  0.375  0.749  1.0
  O  O10  1  0.375  0.875  0.749  1.0
  O  O11  1  0.125  0.625  0.251  1.0
  O  O12  1  0.625  0.125  0.251  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.500  0.000  0.000  1.0
[/CIF]
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The structure described by Nd4Ni3O8 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent Nd sites. In the first Nd site, Nd(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second Nd site, Nd(2) is bonded in a body-centered cubic geometry to four equivalent O(2) and four equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(2) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded to four equivalent Nd(1) atoms to form ONd4 tetrahedra that share corners with twelve equivalent O(2)Nd4Ni2 octahedra, corners with four equivalent O(1)Nd4 tetrahedra, edges with two equivalent O(2)Nd4Ni2 octahedra, and edges with four equivalent O(1)Nd4 tetrahedra. The corner-sharing octahedral tilt angles range from 13-68°. In the second O site, O(2) is bonded to two equivalent Nd(1), two equivalent Nd(2), and two equivalent Ni(1) atoms to form distorted ONd4Ni2 octahedra that share corners with two equivalent O(2)Nd4Ni2 octahedra, corners with six equivalent O(3)Nd4Ni2 octahedra, corners with six equivalent O(1)Nd4 tetrahedra,  an edgeedge with one O(3)Nd4Ni2 octahedra, edges with two equivalent O(2)Nd4Ni2 octahedra,  an edgeedge with one O(1)Nd4 tetrahedra, and faces with four equivalent O(2)Nd4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the third O site, O(3) is bonded to four equivalent Nd(2) and two equivalent Ni(2) atoms to form a mixture of edge, face, and corner-sharing ONd4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd4Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.963
_cell_length_b   3.963
_cell_length_c   13.016
_cell_angle_alpha   98.756
_cell_angle_beta   98.756
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   199.598
_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  0.702  0.702  0.403  1.0
  Nd  Nd1  1  0.298  0.298  0.597  1.0
  Nd  Nd2  1  0.566  0.566  0.133  1.0
  Nd  Nd3  1  0.434  0.434  0.867  1.0
  Ni  Ni4  1  0.875  0.875  0.750  1.0
  Ni  Ni5  1  0.125  0.125  0.250  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.250  0.750  0.500  1.0
  O  O8  1  0.750  0.250  0.500  1.0
  O  O9  1  0.875  0.375  0.749  1.0
  O  O10  1  0.375  0.875  0.749  1.0
  O  O11  1  0.125  0.625  0.251  1.0
  O  O12  1  0.625  0.125  0.251  1.0
  O  O13  1  0.000  0.500  0.000  1.0
  O  O14  1  0.500  0.000  0.000  1.0
[/CIF]
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