The structure described by La3Ni2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to three equivalent O(4) and four equivalent O(1) atoms. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 65°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent La(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent La(2) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_La3Ni2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.536
_cell_length_b   10.536
_cell_length_c   5.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.142
_symmetry_Int_Tables_number   1
_cell_volume   310.727
_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  0.583  0.944  0.250  1.0
  La  La1  1  0.417  0.056  0.750  1.0
  La  La2  1  0.944  0.583  0.250  1.0
  La  La3  1  0.056  0.417  0.750  1.0
  La  La4  1  0.751  0.751  0.250  1.0
  La  La5  1  0.249  0.249  0.750  1.0
  Ni  Ni6  1  0.350  0.156  0.250  1.0
  Ni  Ni7  1  0.650  0.844  0.750  1.0
  Ni  Ni8  1  0.156  0.350  0.250  1.0
  Ni  Ni9  1  0.844  0.650  0.750  1.0
  O  O10  1  0.085  0.915  0.000  1.0
  O  O11  1  0.915  0.085  0.500  1.0
  O  O12  1  0.915  0.085  0.000  1.0
  O  O13  1  0.085  0.915  0.500  1.0
  O  O14  1  0.612  0.388  0.500  1.0
  O  O15  1  0.388  0.612  0.000  1.0
  O  O16  1  0.388  0.612  0.500  1.0
  O  O17  1  0.612  0.388  0.000  1.0
  O  O18  1  0.397  0.987  0.250  1.0
  O  O19  1  0.603  0.013  0.750  1.0
  O  O20  1  0.674  0.674  0.750  1.0
  O  O21  1  0.326  0.326  0.250  1.0
  O  O22  1  0.013  0.603  0.750  1.0
  O  O23  1  0.987  0.397  0.250  1.0
[/CIF]
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The structure described by La3Ni2O7 is Orthorhombic Perovskite-like structured and crystallizes in the orthorhombic Cmcm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 8-coordinate geometry to two equivalent O(1), two equivalent O(2), and four equivalent O(3) atoms. In the second La site, La(2) is bonded in a 7-coordinate geometry to three equivalent O(4) and four equivalent O(1) atoms. Ni(1) is bonded to one O(3), one O(4), two equivalent O(1), and two equivalent O(2) atoms to form corner-sharing NiO6 octahedra. The corner-sharing octahedral tilt angles range from 14-23°. There are four inequivalent O sites. In the first O site, O(1) is bonded to two equivalent La(1), two equivalent La(2), and two equivalent Ni(1) atoms to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles are 65°. In the second O site, O(2) is bonded in a 4-coordinate geometry to two equivalent La(1) and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 5-coordinate geometry to four equivalent La(1) and one Ni(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to three equivalent La(2) and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_La3Ni2O7
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.536
_cell_length_b   10.536
_cell_length_c   5.457
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   149.142
_symmetry_Int_Tables_number   1
_cell_volume   310.727
_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  0.583  0.944  0.250  1.0
  La  La1  1  0.417  0.056  0.750  1.0
  La  La2  1  0.944  0.583  0.250  1.0
  La  La3  1  0.056  0.417  0.750  1.0
  La  La4  1  0.751  0.751  0.250  1.0
  La  La5  1  0.249  0.249  0.750  1.0
  Ni  Ni6  1  0.350  0.156  0.250  1.0
  Ni  Ni7  1  0.650  0.844  0.750  1.0
  Ni  Ni8  1  0.156  0.350  0.250  1.0
  Ni  Ni9  1  0.844  0.650  0.750  1.0
  O  O10  1  0.085  0.915  0.000  1.0
  O  O11  1  0.915  0.085  0.500  1.0
  O  O12  1  0.915  0.085  0.000  1.0
  O  O13  1  0.085  0.915  0.500  1.0
  O  O14  1  0.612  0.388  0.500  1.0
  O  O15  1  0.388  0.612  0.000  1.0
  O  O16  1  0.388  0.612  0.500  1.0
  O  O17  1  0.612  0.388  0.000  1.0
  O  O18  1  0.397  0.987  0.250  1.0
  O  O19  1  0.603  0.013  0.750  1.0
  O  O20  1  0.674  0.674  0.750  1.0
  O  O21  1  0.326  0.326  0.250  1.0
  O  O22  1  0.013  0.603  0.750  1.0
  O  O23  1  0.987  0.397  0.250  1.0
[/CIF]
.