The material described by La4Ni3O10 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 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. In the second La site, La(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form LaO12 cuboctahedra that share corners with eight equivalent La(2)O12 cuboctahedra, faces with five equivalent La(2)O12 cuboctahedra, faces with four equivalent Ni(1)O6 octahedra, and faces with four equivalent Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and faces with eight equivalent La(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to five equivalent La(1) and one Ni(1) atom to form distorted OLa5Ni octahedra that share  a cornercorner with one O(3)La4Ni2 octahedra, corners with four equivalent O(1)La5Ni octahedra, corners with twelve equivalent O(2)La4Ni2 octahedra, edges with eight equivalent O(1)La5Ni octahedra, and faces with four equivalent O(2)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second O site, O(2) 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(2)La4Ni2 octahedra, corners with four equivalent O(3)La4Ni2 octahedra, corners with six equivalent O(4)La4Ni2 octahedra, corners with six equivalent O(1)La5Ni octahedra,  an edgeedge with one O(4)La4Ni2 octahedra, edges with two equivalent O(2)La4Ni2 octahedra, faces with two equivalent O(3)La4Ni2 octahedra, faces with two equivalent O(1)La5Ni octahedra, and faces with four equivalent O(2)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third O site, O(3) is bonded to four equivalent La(2), one Ni(1), and one Ni(2) atom to form distorted OLa4Ni2 octahedra that share  a cornercorner with one O(1)La5Ni octahedra, corners with five equivalent O(3)La4Ni2 octahedra, corners with eight equivalent O(2)La4Ni2 octahedra, corners with eight equivalent O(4)La4Ni2 octahedra, edges with four equivalent O(3)La4Ni2 octahedra, faces with four equivalent O(2)La4Ni2 octahedra, and faces with four equivalent O(4)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent La(2) and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_La4Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.873
_cell_length_b   3.873
_cell_length_c   14.268
_cell_angle_alpha   97.798
_cell_angle_beta   97.797
_cell_angle_gamma   90.023
_symmetry_Int_Tables_number   1
_cell_volume   210.046
_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  0.301  0.301  0.603  1.0
  La  La1  1  0.699  0.699  0.397  1.0
  La  La2  1  0.433  0.433  0.866  1.0
  La  La3  1  0.567  0.567  0.134  1.0
  Ni  Ni4  1  0.140  0.140  0.281  1.0
  Ni  Ni5  1  0.860  0.860  0.719  1.0
  Ni  Ni6  1  1.000  1.000  1.000  1.0
  O  O7  1  0.217  0.217  0.434  1.0
  O  O8  1  0.783  0.783  0.566  1.0
  O  O9  1  0.860  0.360  0.721  1.0
  O  O10  1  0.640  0.140  0.279  1.0
  O  O11  1  0.140  0.640  0.279  1.0
  O  O12  1  0.360  0.860  0.721  1.0
  O  O13  1  0.069  0.069  0.137  1.0
  O  O14  1  0.500  1.000  1.000  1.0
  O  O15  1  0.931  0.931  0.863  1.0
  O  O16  1  1.000  0.500  1.000  1.0
[/CIF]
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The material described by La4Ni3O10 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 9-coordinate geometry to four equivalent O(2) and five equivalent O(1) atoms. In the second La site, La(2) is bonded to four equivalent O(2), four equivalent O(3), and four equivalent O(4) atoms to form LaO12 cuboctahedra that share corners with eight equivalent La(2)O12 cuboctahedra, faces with five equivalent La(2)O12 cuboctahedra, faces with four equivalent Ni(1)O6 octahedra, and faces with four equivalent Ni(2)O6 octahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(1), one O(3), and four equivalent O(2) atoms to form NiO6 octahedra that share  a cornercorner with one Ni(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, and faces with four equivalent La(2)O12 cuboctahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(4) atoms to form NiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, and faces with eight equivalent La(2)O12 cuboctahedra. The corner-sharing octahedra are not tilted. There are four inequivalent O sites. In the first O site, O(1) is bonded to five equivalent La(1) and one Ni(1) atom to form distorted OLa5Ni octahedra that share  a cornercorner with one O(3)La4Ni2 octahedra, corners with four equivalent O(1)La5Ni octahedra, corners with twelve equivalent O(2)La4Ni2 octahedra, edges with eight equivalent O(1)La5Ni octahedra, and faces with four equivalent O(2)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-50°. In the second O site, O(2) 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(2)La4Ni2 octahedra, corners with four equivalent O(3)La4Ni2 octahedra, corners with six equivalent O(4)La4Ni2 octahedra, corners with six equivalent O(1)La5Ni octahedra,  an edgeedge with one O(4)La4Ni2 octahedra, edges with two equivalent O(2)La4Ni2 octahedra, faces with two equivalent O(3)La4Ni2 octahedra, faces with two equivalent O(1)La5Ni octahedra, and faces with four equivalent O(2)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 1-61°. In the third O site, O(3) is bonded to four equivalent La(2), one Ni(1), and one Ni(2) atom to form distorted OLa4Ni2 octahedra that share  a cornercorner with one O(1)La5Ni octahedra, corners with five equivalent O(3)La4Ni2 octahedra, corners with eight equivalent O(2)La4Ni2 octahedra, corners with eight equivalent O(4)La4Ni2 octahedra, edges with four equivalent O(3)La4Ni2 octahedra, faces with four equivalent O(2)La4Ni2 octahedra, and faces with four equivalent O(4)La4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-61°. In the fourth O site, O(4) is bonded to four equivalent La(2) and two equivalent Ni(2) atoms to form a mixture of distorted face, corner, and edge-sharing OLa4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-60°. is represented by the CIF file [CIF]
data_La4Ni3O10
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.873
_cell_length_b   3.873
_cell_length_c   14.268
_cell_angle_alpha   97.798
_cell_angle_beta   97.797
_cell_angle_gamma   90.023
_symmetry_Int_Tables_number   1
_cell_volume   210.046
_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  0.301  0.301  0.603  1.0
  La  La1  1  0.699  0.699  0.397  1.0
  La  La2  1  0.433  0.433  0.866  1.0
  La  La3  1  0.567  0.567  0.134  1.0
  Ni  Ni4  1  0.140  0.140  0.281  1.0
  Ni  Ni5  1  0.860  0.860  0.719  1.0
  Ni  Ni6  1  1.000  1.000  1.000  1.0
  O  O7  1  0.217  0.217  0.434  1.0
  O  O8  1  0.783  0.783  0.566  1.0
  O  O9  1  0.860  0.360  0.721  1.0
  O  O10  1  0.640  0.140  0.279  1.0
  O  O11  1  0.140  0.640  0.279  1.0
  O  O12  1  0.360  0.860  0.721  1.0
  O  O13  1  0.069  0.069  0.137  1.0
  O  O14  1  0.500  1.000  1.000  1.0
  O  O15  1  0.931  0.931  0.863  1.0
  O  O16  1  1.000  0.500  1.000  1.0
[/CIF]
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