The crystal structure described by Nd2NiO4 crystallizes in the tetragonal P4_2/ncm space group. Nd(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.576
_cell_length_b   5.576
_cell_length_c   12.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   377.478
_cell_formula_units_Z   4
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  0.233  0.733  0.113  1.0
  Nd  Nd1  1  0.767  0.733  0.613  1.0
  Nd  Nd2  1  0.233  0.267  0.613  1.0
  Nd  Nd3  1  0.733  0.767  0.887  1.0
  Nd  Nd4  1  0.267  0.233  0.887  1.0
  Nd  Nd5  1  0.767  0.267  0.113  1.0
  Nd  Nd6  1  0.733  0.233  0.387  1.0
  Nd  Nd7  1  0.267  0.767  0.387  1.0
  Ni  Ni8  1  0.250  0.750  0.750  1.0
  Ni  Ni9  1  0.750  0.750  0.250  1.0
  Ni  Ni10  1  0.250  0.250  0.250  1.0
  Ni  Ni11  1  0.750  0.250  0.750  1.0
  O  O12  1  0.500  0.000  0.720  1.0
  O  O13  1  0.500  0.000  0.220  1.0
  O  O14  1  0.000  0.500  0.280  1.0
  O  O15  1  0.000  0.500  0.780  1.0
  O  O16  1  0.304  0.804  0.930  1.0
  O  O17  1  0.696  0.804  0.430  1.0
  O  O18  1  0.304  0.196  0.430  1.0
  O  O19  1  0.804  0.696  0.070  1.0
  O  O20  1  0.196  0.304  0.070  1.0
  O  O21  1  0.696  0.196  0.930  1.0
  O  O22  1  0.804  0.304  0.570  1.0
  O  O23  1  0.196  0.696  0.570  1.0
  O  O24  1  0.000  0.000  0.750  1.0
  O  O25  1  0.500  0.500  0.250  1.0
  O  O26  1  0.500  0.500  0.750  1.0
  O  O27  1  0.000  0.000  0.250  1.0
[/CIF]
.
The crystal structure described by Nd2NiO4 crystallizes in the tetragonal P4_2/ncm space group. Nd(1) is bonded in a 7-coordinate geometry to two equivalent O(1), two equivalent O(3), and three equivalent O(2) atoms. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 0-21°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to four equivalent Nd(1) and two equivalent Ni(1) atoms. In the second O site, O(2) is bonded in a 4-coordinate geometry to three equivalent Nd(1) and one Ni(1) atom. In the third O site, O(3) is bonded to four equivalent Nd(1) and two equivalent Ni(1) atoms to form a mixture of corner and edge-sharing ONd4Ni2 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Nd2NiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.576
_cell_length_b   5.576
_cell_length_c   12.142
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   377.478
_cell_formula_units_Z   4
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  0.233  0.733  0.113  1.0
  Nd  Nd1  1  0.767  0.733  0.613  1.0
  Nd  Nd2  1  0.233  0.267  0.613  1.0
  Nd  Nd3  1  0.733  0.767  0.887  1.0
  Nd  Nd4  1  0.267  0.233  0.887  1.0
  Nd  Nd5  1  0.767  0.267  0.113  1.0
  Nd  Nd6  1  0.733  0.233  0.387  1.0
  Nd  Nd7  1  0.267  0.767  0.387  1.0
  Ni  Ni8  1  0.250  0.750  0.750  1.0
  Ni  Ni9  1  0.750  0.750  0.250  1.0
  Ni  Ni10  1  0.250  0.250  0.250  1.0
  Ni  Ni11  1  0.750  0.250  0.750  1.0
  O  O12  1  0.500  0.000  0.720  1.0
  O  O13  1  0.500  0.000  0.220  1.0
  O  O14  1  0.000  0.500  0.280  1.0
  O  O15  1  0.000  0.500  0.780  1.0
  O  O16  1  0.304  0.804  0.930  1.0
  O  O17  1  0.696  0.804  0.430  1.0
  O  O18  1  0.304  0.196  0.430  1.0
  O  O19  1  0.804  0.696  0.070  1.0
  O  O20  1  0.196  0.304  0.070  1.0
  O  O21  1  0.696  0.196  0.930  1.0
  O  O22  1  0.804  0.304  0.570  1.0
  O  O23  1  0.196  0.696  0.570  1.0
  O  O24  1  0.000  0.000  0.750  1.0
  O  O25  1  0.500  0.500  0.250  1.0
  O  O26  1  0.500  0.500  0.750  1.0
  O  O27  1  0.000  0.000  0.250  1.0
[/CIF]
.