The material structure described by La4NiO8 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(1), and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. Ni(1) is bonded in an octahedral geometry to two equivalent O(3) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent La(2) and three equivalent La(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1), two equivalent La(2), and one Ni(1) atom to form distorted OLa4Ni square pyramids that share corners with six equivalent O(3)La5Ni octahedra,  a cornercorner with one O(2)La4Ni square pyramid, edges with four equivalent O(2)La4Ni square pyramids, faces with two equivalent O(3)La5Ni octahedra, and faces with two equivalent O(2)La4Ni square pyramids. The corner-sharing octahedral tilt angles range from 47-52°. In the third O site, O(3) is bonded to two equivalent La(1), three equivalent La(2), and one Ni(1) atom to form distorted OLa5Ni octahedra that share corners with five equivalent O(3)La5Ni octahedra, corners with twelve equivalent O(2)La4Ni square pyramids, edges with two equivalent O(3)La5Ni octahedra, and faces with four equivalent O(2)La4Ni square pyramids. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the CIF file [CIF]
data_La4NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.903
_cell_length_b   6.903
_cell_length_c   5.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.591
_symmetry_Int_Tables_number   1
_cell_volume   181.028
_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  0.134  0.866  0.000  1.0
  La  La1  1  0.866  0.134  0.000  1.0
  La  La2  1  0.367  0.633  0.500  1.0
  La  La3  1  0.633  0.367  0.500  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.312  0.688  0.000  1.0
  O  O6  1  0.688  0.312  0.000  1.0
  O  O7  1  0.751  0.751  0.262  1.0
  O  O8  1  0.249  0.249  0.262  1.0
  O  O9  1  0.841  0.159  0.500  1.0
  O  O10  1  0.159  0.841  0.500  1.0
  O  O11  1  0.249  0.249  0.738  1.0
  O  O12  1  0.751  0.751  0.738  1.0
[/CIF]
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The material structure described by La4NiO8 crystallizes in the orthorhombic Cmmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a 9-coordinate geometry to two equivalent O(3), three equivalent O(1), and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a 9-coordinate geometry to two equivalent O(1), three equivalent O(3), and four equivalent O(2) atoms. Ni(1) is bonded in an octahedral geometry to two equivalent O(3) and four equivalent O(2) atoms. There are three inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to two equivalent La(2) and three equivalent La(1) atoms. In the second O site, O(2) is bonded to two equivalent La(1), two equivalent La(2), and one Ni(1) atom to form distorted OLa4Ni square pyramids that share corners with six equivalent O(3)La5Ni octahedra,  a cornercorner with one O(2)La4Ni square pyramid, edges with four equivalent O(2)La4Ni square pyramids, faces with two equivalent O(3)La5Ni octahedra, and faces with two equivalent O(2)La4Ni square pyramids. The corner-sharing octahedral tilt angles range from 47-52°. In the third O site, O(3) is bonded to two equivalent La(1), three equivalent La(2), and one Ni(1) atom to form distorted OLa5Ni octahedra that share corners with five equivalent O(3)La5Ni octahedra, corners with twelve equivalent O(2)La4Ni square pyramids, edges with two equivalent O(3)La5Ni octahedra, and faces with four equivalent O(2)La4Ni square pyramids. The corner-sharing octahedral tilt angles range from 0-14°. is represented by the CIF file [CIF]
data_La4NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.903
_cell_length_b   6.903
_cell_length_c   5.334
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   134.591
_symmetry_Int_Tables_number   1
_cell_volume   181.028
_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  0.134  0.866  0.000  1.0
  La  La1  1  0.866  0.134  0.000  1.0
  La  La2  1  0.367  0.633  0.500  1.0
  La  La3  1  0.633  0.367  0.500  1.0
  Ni  Ni4  1  0.000  0.000  0.500  1.0
  O  O5  1  0.312  0.688  0.000  1.0
  O  O6  1  0.688  0.312  0.000  1.0
  O  O7  1  0.751  0.751  0.262  1.0
  O  O8  1  0.249  0.249  0.262  1.0
  O  O9  1  0.841  0.159  0.500  1.0
  O  O10  1  0.159  0.841  0.500  1.0
  O  O11  1  0.249  0.249  0.738  1.0
  O  O12  1  0.751  0.751  0.738  1.0
[/CIF]
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