The material described by La2NbNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one Nb(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent La(1), one Nb(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one Nb(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_La2NbNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.699
_cell_length_b   5.713
_cell_length_c   9.829
_cell_angle_alpha   54.542
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.669
_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
  La  La0  1  0.444  0.760  0.250  1.0
  La  La1  1  0.556  0.240  0.750  1.0
  La  La2  1  0.944  0.240  0.250  1.0
  La  La3  1  0.056  0.760  0.750  1.0
  Nb  Nb4  1  0.000  0.500  0.500  1.0
  Nb  Nb5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.015  0.655  0.251  1.0
  O  O9  1  0.985  0.345  0.749  1.0
  O  O10  1  0.515  0.345  0.249  1.0
  O  O11  1  0.485  0.655  0.751  1.0
  O  O12  1  0.697  0.159  0.044  1.0
  O  O13  1  0.303  0.841  0.956  1.0
  O  O14  1  0.197  0.841  0.456  1.0
  O  O15  1  0.803  0.159  0.544  1.0
  O  O16  1  0.208  0.240  0.055  1.0
  O  O17  1  0.792  0.760  0.945  1.0
  O  O18  1  0.708  0.760  0.445  1.0
  O  O19  1  0.292  0.240  0.555  1.0
[/CIF]
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The material described by La2NbNiO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1/c space group. La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), three equivalent O(2), and three equivalent O(3) atoms. Nb(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NbO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Nb(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-31°. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to two equivalent La(1), one Nb(1), and one Ni(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to three equivalent La(1), one Nb(1), and one Ni(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to three equivalent La(1), one Nb(1), and one Ni(1) atom. is represented by the CIF card [CIF]
data_La2NbNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.699
_cell_length_b   5.713
_cell_length_c   9.829
_cell_angle_alpha   54.542
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   260.669
_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
  La  La0  1  0.444  0.760  0.250  1.0
  La  La1  1  0.556  0.240  0.750  1.0
  La  La2  1  0.944  0.240  0.250  1.0
  La  La3  1  0.056  0.760  0.750  1.0
  Nb  Nb4  1  0.000  0.500  0.500  1.0
  Nb  Nb5  1  0.500  0.500  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  Ni  Ni7  1  0.500  0.000  0.500  1.0
  O  O8  1  0.015  0.655  0.251  1.0
  O  O9  1  0.985  0.345  0.749  1.0
  O  O10  1  0.515  0.345  0.249  1.0
  O  O11  1  0.485  0.655  0.751  1.0
  O  O12  1  0.697  0.159  0.044  1.0
  O  O13  1  0.303  0.841  0.956  1.0
  O  O14  1  0.197  0.841  0.456  1.0
  O  O15  1  0.803  0.159  0.544  1.0
  O  O16  1  0.208  0.240  0.055  1.0
  O  O17  1  0.792  0.760  0.945  1.0
  O  O18  1  0.708  0.760  0.445  1.0
  O  O19  1  0.292  0.240  0.555  1.0
[/CIF]
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