The material structure described by La2NiReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Re(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. Re(1) is bonded to six equivalent O(1) atoms to form ReO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Re(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent La(1), one Re(1), and one Ni(1) atom to form a mixture of distorted edge, face, and corner-sharing OLa4ReNi octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_La2ReNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.634
_cell_length_c   5.634
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   126.444
_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
  La  La0  1  0.250  0.250  0.250  1.0
  La  La1  1  0.750  0.750  0.750  1.0
  Re  Re2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.750  0.750  0.250  1.0
  O  O5  1  0.250  0.750  0.250  1.0
  O  O6  1  0.750  0.250  0.250  1.0
  O  O7  1  0.250  0.250  0.750  1.0
  O  O8  1  0.750  0.250  0.750  1.0
  O  O9  1  0.250  0.750  0.750  1.0
[/CIF]
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The material structure described by La2NiReO6 is (Cubic) Perovskite-derived structured and crystallizes in the cubic Fm-3m space group. La(1) is bonded to twelve equivalent O(1) atoms to form LaO12 cuboctahedra that share corners with twelve equivalent La(1)O12 cuboctahedra, faces with six equivalent La(1)O12 cuboctahedra, faces with four equivalent Re(1)O6 octahedra, and faces with four equivalent Ni(1)O6 octahedra. Re(1) is bonded to six equivalent O(1) atoms to form ReO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. Ni(1) is bonded to six equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Re(1)O6 octahedra and faces with eight equivalent La(1)O12 cuboctahedra. The corner-sharing octahedra are not tilted. O(1) is bonded to four equivalent La(1), one Re(1), and one Ni(1) atom to form a mixture of distorted edge, face, and corner-sharing OLa4ReNi octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF card [CIF]
data_La2ReNiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.634
_cell_length_b   5.634
_cell_length_c   5.634
_cell_angle_alpha   60.000
_cell_angle_beta   60.000
_cell_angle_gamma   60.000
_symmetry_Int_Tables_number   1
_cell_volume   126.444
_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
  La  La0  1  0.250  0.250  0.250  1.0
  La  La1  1  0.750  0.750  0.750  1.0
  Re  Re2  1  0.500  0.500  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.750  0.750  0.250  1.0
  O  O5  1  0.250  0.750  0.250  1.0
  O  O6  1  0.750  0.250  0.250  1.0
  O  O7  1  0.250  0.250  0.750  1.0
  O  O8  1  0.750  0.250  0.750  1.0
  O  O9  1  0.250  0.750  0.750  1.0
[/CIF]
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