The crystal structure described by La4Ni3O8 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three 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 distorted OLa4Ni2 octahedra that share corners with two equivalent O(1)La4Ni2 octahedra, corners with six equivalent O(3)La4Ni2 octahedra, corners with six equivalent O(2)La4 tetrahedra,  an edgeedge with one O(3)La4Ni2 octahedra, edges with two equivalent O(1)La4Ni2 octahedra,  an edgeedge with one O(2)La4 tetrahedra, and faces with four equivalent O(1)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the second O site, O(2) is bonded to four equivalent La(1) atoms to form OLa4 tetrahedra that share corners with twelve equivalent O(1)La4Ni2 octahedra, corners with four equivalent O(2)La4 tetrahedra, edges with two equivalent O(1)La4Ni2 octahedra, and edges with four equivalent O(2)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-68°. In the third O site, O(3) is bonded to four equivalent La(2) and two equivalent Ni(2) atoms to form a mixture of corner, edge, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.297
_cell_length_b   13.297
_cell_length_c   13.297
_cell_angle_alpha   162.700
_cell_angle_beta   162.700
_cell_angle_gamma   24.561
_symmetry_Int_Tables_number   1
_cell_volume   207.856
_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  0.299  0.299  0.000  1.0
  La  La1  1  0.701  0.701  0.000  1.0
  La  La2  1  0.434  0.434  0.000  1.0
  La  La3  1  0.566  0.566  0.000  1.0
  Ni  Ni4  1  0.125  0.125  0.000  1.0
  Ni  Ni5  1  0.875  0.875  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.875  0.375  0.500  1.0
  O  O8  1  0.750  0.250  0.500  1.0
  O  O9  1  0.375  0.875  0.500  1.0
  O  O10  1  0.250  0.750  0.500  1.0
  O  O11  1  0.000  0.500  0.500  1.0
  O  O12  1  0.125  0.625  0.500  1.0
  O  O13  1  0.625  0.125  0.500  1.0
  O  O14  1  0.500  0.000  0.500  1.0
[/CIF]
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The crystal structure described by La4Ni3O8 crystallizes in the tetragonal I4/mmm space group. There are two inequivalent La sites. In the first La site, La(1) is bonded in a distorted body-centered cubic geometry to four equivalent O(1) and four equivalent O(2) atoms. In the second La site, La(2) is bonded in a body-centered cubic geometry to four equivalent O(1) and four equivalent O(3) atoms. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a rectangular see-saw-like geometry to four equivalent O(1) atoms. In the second Ni site, Ni(2) is bonded in a square co-planar geometry to four equivalent O(3) atoms. There are three 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 distorted OLa4Ni2 octahedra that share corners with two equivalent O(1)La4Ni2 octahedra, corners with six equivalent O(3)La4Ni2 octahedra, corners with six equivalent O(2)La4 tetrahedra,  an edgeedge with one O(3)La4Ni2 octahedra, edges with two equivalent O(1)La4Ni2 octahedra,  an edgeedge with one O(2)La4 tetrahedra, and faces with four equivalent O(1)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 1-67°. In the second O site, O(2) is bonded to four equivalent La(1) atoms to form OLa4 tetrahedra that share corners with twelve equivalent O(1)La4Ni2 octahedra, corners with four equivalent O(2)La4 tetrahedra, edges with two equivalent O(1)La4Ni2 octahedra, and edges with four equivalent O(2)La4 tetrahedra. The corner-sharing octahedral tilt angles range from 12-68°. In the third O site, O(3) is bonded to four equivalent La(2) and two equivalent Ni(2) atoms to form a mixture of corner, edge, and face-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-67°. is represented by the Crystallographic Information File (CIF) [CIF]
data_La4Ni3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   13.297
_cell_length_b   13.297
_cell_length_c   13.297
_cell_angle_alpha   162.700
_cell_angle_beta   162.700
_cell_angle_gamma   24.561
_symmetry_Int_Tables_number   1
_cell_volume   207.856
_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  0.299  0.299  0.000  1.0
  La  La1  1  0.701  0.701  0.000  1.0
  La  La2  1  0.434  0.434  0.000  1.0
  La  La3  1  0.566  0.566  0.000  1.0
  Ni  Ni4  1  0.125  0.125  0.000  1.0
  Ni  Ni5  1  0.875  0.875  0.000  1.0
  Ni  Ni6  1  0.000  0.000  0.000  1.0
  O  O7  1  0.875  0.375  0.500  1.0
  O  O8  1  0.750  0.250  0.500  1.0
  O  O9  1  0.375  0.875  0.500  1.0
  O  O10  1  0.250  0.750  0.500  1.0
  O  O11  1  0.000  0.500  0.500  1.0
  O  O12  1  0.125  0.625  0.500  1.0
  O  O13  1  0.625  0.125  0.500  1.0
  O  O14  1  0.500  0.000  0.500  1.0
[/CIF]
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