The material described by NdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), three equivalent Nd(1), and one Ni(1) atom to form distorted OSr2Nd3Ni octahedra that share  a cornercorner with one O(2)Sr3Nd2Ni octahedra, corners with four equivalent O(1)Sr2Nd3Ni octahedra, corners with twelve equivalent O(3)Sr2Nd2Ni2 octahedra, edges with two equivalent O(1)Sr2Nd3Ni octahedra, edges with six equivalent O(2)Sr3Nd2Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to three equivalent Sr(1), two equivalent Nd(1), and one Ni(1) atom to form distorted OSr3Nd2Ni octahedra that share  a cornercorner with one O(1)Sr2Nd3Ni octahedra, corners with four equivalent O(2)Sr3Nd2Ni octahedra, corners with twelve equivalent O(3)Sr2Nd2Ni2 octahedra, edges with two equivalent O(2)Sr3Nd2Ni octahedra, edges with six equivalent O(1)Sr2Nd3Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Ni(1) atoms to form distorted OSr2Nd2Ni2 octahedra that share corners with two equivalent O(3)Sr2Nd2Ni2 octahedra, corners with six equivalent O(1)Sr2Nd3Ni octahedra, corners with six equivalent O(2)Sr3Nd2Ni octahedra, edges with two equivalent O(3)Sr2Nd2Ni2 octahedra, faces with two equivalent O(1)Sr2Nd3Ni octahedra, faces with two equivalent O(2)Sr3Nd2Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF file [CIF]
data_SrNdNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.790
_cell_length_b   6.790
_cell_length_c   5.409
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.190
_symmetry_Int_Tables_number   1
_cell_volume   181.848
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.894  0.106  0.250  1.0
  Sr  Sr1  1  0.106  0.894  0.750  1.0
  Nd  Nd2  1  0.385  0.615  0.750  1.0
  Nd  Nd3  1  0.615  0.385  0.250  1.0
  Ni  Ni4  1  0.250  0.750  0.250  1.0
  Ni  Ni5  1  0.750  0.250  0.750  1.0
  O  O6  1  0.575  0.425  0.750  1.0
  O  O7  1  0.089  0.911  0.250  1.0
  O  O8  1  0.425  0.575  0.250  1.0
  O  O9  1  0.911  0.089  0.750  1.0
  O  O10  1  0.000  0.500  0.000  1.0
  O  O11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.000  0.500  0.500  1.0
  O  O13  1  0.500  0.000  0.000  1.0
[/CIF]
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The material described by NdSrNiO4 is (La,Ba)CuO4-derived structured and crystallizes in the orthorhombic Cmcm space group. Sr(1) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(2), and four equivalent O(3) atoms. Nd(1) is bonded in a 9-coordinate geometry to two equivalent O(2), three equivalent O(1), and four equivalent O(3) atoms. Ni(1) is bonded to one O(1), one O(2), and four equivalent O(3) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedra are not tilted. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Sr(1), three equivalent Nd(1), and one Ni(1) atom to form distorted OSr2Nd3Ni octahedra that share  a cornercorner with one O(2)Sr3Nd2Ni octahedra, corners with four equivalent O(1)Sr2Nd3Ni octahedra, corners with twelve equivalent O(3)Sr2Nd2Ni2 octahedra, edges with two equivalent O(1)Sr2Nd3Ni octahedra, edges with six equivalent O(2)Sr3Nd2Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-53°. In the second O site, O(2) is bonded to three equivalent Sr(1), two equivalent Nd(1), and one Ni(1) atom to form distorted OSr3Nd2Ni octahedra that share  a cornercorner with one O(1)Sr2Nd3Ni octahedra, corners with four equivalent O(2)Sr3Nd2Ni octahedra, corners with twelve equivalent O(3)Sr2Nd2Ni2 octahedra, edges with two equivalent O(2)Sr3Nd2Ni octahedra, edges with six equivalent O(1)Sr2Nd3Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. In the third O site, O(3) is bonded to two equivalent Sr(1), two equivalent Nd(1), and two equivalent Ni(1) atoms to form distorted OSr2Nd2Ni2 octahedra that share corners with two equivalent O(3)Sr2Nd2Ni2 octahedra, corners with six equivalent O(1)Sr2Nd3Ni octahedra, corners with six equivalent O(2)Sr3Nd2Ni octahedra, edges with two equivalent O(3)Sr2Nd2Ni2 octahedra, faces with two equivalent O(1)Sr2Nd3Ni octahedra, faces with two equivalent O(2)Sr3Nd2Ni octahedra, and faces with four equivalent O(3)Sr2Nd2Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-55°. is represented by the CIF file [CIF]
data_SrNdNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.790
_cell_length_b   6.790
_cell_length_c   5.409
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   133.190
_symmetry_Int_Tables_number   1
_cell_volume   181.848
_cell_formula_units_Z   2
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
  Sr  Sr0  1  0.894  0.106  0.250  1.0
  Sr  Sr1  1  0.106  0.894  0.750  1.0
  Nd  Nd2  1  0.385  0.615  0.750  1.0
  Nd  Nd3  1  0.615  0.385  0.250  1.0
  Ni  Ni4  1  0.250  0.750  0.250  1.0
  Ni  Ni5  1  0.750  0.250  0.750  1.0
  O  O6  1  0.575  0.425  0.750  1.0
  O  O7  1  0.089  0.911  0.250  1.0
  O  O8  1  0.425  0.575  0.250  1.0
  O  O9  1  0.911  0.089  0.750  1.0
  O  O10  1  0.000  0.500  0.000  1.0
  O  O11  1  0.500  0.000  0.500  1.0
  O  O12  1  0.000  0.500  0.500  1.0
  O  O13  1  0.500  0.000  0.000  1.0
[/CIF]
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