The material structure described by La2NiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(5), one O(6), one O(8), one O(9), and two equivalent O(4) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(6), one O(7), one O(8), one O(9), and two equivalent O(2) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(5), one O(7), one O(8), one O(9), and two equivalent O(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form IrO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. In the second Ir site, Ir(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form IrO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra and corners with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form NiO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra and corners with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(4), one Ir(2), and one Ni(2) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the second O site, O(2) is bonded to two equivalent La(3), one Ir(1), and one Ni(1) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1), one Ir(1), and one Ni(2) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the fourth O site, O(4) is bonded to two equivalent La(2), one Ir(2), and one Ni(1) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ir(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ir(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Ir(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Ir(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Ir(2), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Ir(1), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ir(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ir(2), and one Ni(2) atom. is represented by the CIF file [CIF]
data_La2NiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.551
_cell_length_b   5.780
_cell_length_c   7.934
_cell_angle_alpha   89.978
_cell_angle_beta   90.212
_cell_angle_gamma   89.994
_symmetry_Int_Tables_number   1
_cell_volume   254.573
_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
  Ir  Ir0  1  0.500  0.000  1.000  1.0
  Ir  Ir1  1  0.000  0.500  0.500  1.0
  La  La2  1  0.514  0.442  0.749  1.0
  La  La3  1  0.986  0.943  0.751  1.0
  La  La4  1  0.014  0.057  0.249  1.0
  La  La5  1  0.486  0.558  0.251  1.0
  Ni  Ni6  1  0.500  1.000  0.500  1.0
  Ni  Ni7  1  1.000  0.500  0.000  1.0
  O  O8  1  0.909  0.475  0.252  1.0
  O  O9  1  0.591  0.975  0.248  1.0
  O  O10  1  0.091  0.525  0.748  1.0
  O  O11  1  0.409  0.025  0.752  1.0
  O  O12  1  0.806  0.207  0.549  1.0
  O  O13  1  0.694  0.706  0.951  1.0
  O  O14  1  0.194  0.793  0.451  1.0
  O  O15  1  0.306  0.294  0.049  1.0
  O  O16  1  0.202  0.800  0.048  1.0
  O  O17  1  0.297  0.300  0.451  1.0
  O  O18  1  0.798  0.200  0.952  1.0
  O  O19  1  0.703  0.700  0.549  1.0
[/CIF]
.
The material structure described by La2NiIrO6 is Orthorhombic Perovskite-derived structured and crystallizes in the monoclinic P2_1 space group. There are four inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(12), one O(5), one O(6), one O(7), and two equivalent O(3) atoms. In the second La site, La(2) is bonded in a 8-coordinate geometry to one O(11), one O(12), one O(5), one O(6), one O(8), one O(9), and two equivalent O(4) atoms. In the third La site, La(3) is bonded in a 8-coordinate geometry to one O(10), one O(11), one O(6), one O(7), one O(8), one O(9), and two equivalent O(2) atoms. In the fourth La site, La(4) is bonded in a 8-coordinate geometry to one O(10), one O(12), one O(5), one O(7), one O(8), one O(9), and two equivalent O(1) atoms. There are two inequivalent Ir sites. In the first Ir site, Ir(1) is bonded to one O(10), one O(11), one O(2), one O(3), one O(6), and one O(7) atom to form IrO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. In the second Ir site, Ir(2) is bonded to one O(1), one O(12), one O(4), one O(5), one O(8), and one O(9) atom to form IrO6 octahedra that share corners with three equivalent Ni(1)O6 octahedra and corners with three equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-32°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(11), one O(2), one O(4), one O(6), one O(8), and one O(9) atom to form NiO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra and corners with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 30-32°. In the second Ni site, Ni(2) is bonded to one O(1), one O(10), one O(12), one O(3), one O(5), and one O(7) atom to form NiO6 octahedra that share corners with three equivalent Ir(1)O6 octahedra and corners with three equivalent Ir(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 29-30°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(4), one Ir(2), and one Ni(2) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the second O site, O(2) is bonded to two equivalent La(3), one Ir(1), and one Ni(1) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the third O site, O(3) is bonded to two equivalent La(1), one Ir(1), and one Ni(2) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the fourth O site, O(4) is bonded to two equivalent La(2), one Ir(2), and one Ni(1) atom to form distorted corner-sharing OLa2NiIr tetrahedra. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ir(2), and one Ni(2) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ir(1), and one Ni(1) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Ir(1), and one Ni(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Ir(2), and one Ni(1) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one La(2), one La(3), one La(4), one Ir(2), and one Ni(1) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one La(1), one La(3), one La(4), one Ir(1), and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(3), one Ir(1), and one Ni(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one La(1), one La(2), one La(4), one Ir(2), and one Ni(2) atom. is represented by the CIF file [CIF]
data_La2NiIrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.551
_cell_length_b   5.780
_cell_length_c   7.934
_cell_angle_alpha   89.978
_cell_angle_beta   90.212
_cell_angle_gamma   89.994
_symmetry_Int_Tables_number   1
_cell_volume   254.573
_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
  Ir  Ir0  1  0.500  0.000  1.000  1.0
  Ir  Ir1  1  0.000  0.500  0.500  1.0
  La  La2  1  0.514  0.442  0.749  1.0
  La  La3  1  0.986  0.943  0.751  1.0
  La  La4  1  0.014  0.057  0.249  1.0
  La  La5  1  0.486  0.558  0.251  1.0
  Ni  Ni6  1  0.500  1.000  0.500  1.0
  Ni  Ni7  1  1.000  0.500  0.000  1.0
  O  O8  1  0.909  0.475  0.252  1.0
  O  O9  1  0.591  0.975  0.248  1.0
  O  O10  1  0.091  0.525  0.748  1.0
  O  O11  1  0.409  0.025  0.752  1.0
  O  O12  1  0.806  0.207  0.549  1.0
  O  O13  1  0.694  0.706  0.951  1.0
  O  O14  1  0.194  0.793  0.451  1.0
  O  O15  1  0.306  0.294  0.049  1.0
  O  O16  1  0.202  0.800  0.048  1.0
  O  O17  1  0.297  0.300  0.451  1.0
  O  O18  1  0.798  0.200  0.952  1.0
  O  O19  1  0.703  0.700  0.549  1.0
[/CIF]
.