The material structure described by Li3Fe4NiO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(3), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with six equivalent O(1)Li3Fe2Ni octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with eight equivalent O(2)Li2Fe3Ni octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi2Fe3Ni octahedra that share corners with six equivalent O(2)Li2Fe3Ni octahedra, edges with four equivalent O(2)Li2Fe3Ni octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with four equivalent O(1)Li3Fe2Ni octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(3)Li2Fe4 octahedra, edges with four equivalent O(1)Li3Fe2Ni octahedra, and edges with eight equivalent O(2)Li2Fe3Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Fe4NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   5.987
_cell_angle_alpha   60.268
_cell_angle_beta   60.268
_cell_angle_gamma   59.435
_symmetry_Int_Tables_number   1
_cell_volume   152.302
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.254  0.254  0.266  1.0
  O  O9  1  0.264  0.751  0.737  1.0
  O  O10  1  0.751  0.264  0.737  1.0
  O  O11  1  0.742  0.742  0.266  1.0
  O  O12  1  0.258  0.258  0.734  1.0
  O  O13  1  0.249  0.736  0.263  1.0
  O  O14  1  0.736  0.249  0.263  1.0
  O  O15  1  0.746  0.746  0.734  1.0
[/CIF]
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The material structure described by Li3Fe4NiO8 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the second Fe site, Fe(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form FeO6 octahedra that share corners with six equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles are 3°. In the third Fe site, Fe(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Fe(3)O6 octahedra, and edges with two equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. Ni(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Fe(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), two equivalent Fe(3), and one Ni(1) atom to form OLi3Fe2Ni octahedra that share corners with six equivalent O(1)Li3Fe2Ni octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with eight equivalent O(2)Li2Fe3Ni octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(1), one Fe(2), one Fe(3), and one Ni(1) atom to form OLi2Fe3Ni octahedra that share corners with six equivalent O(2)Li2Fe3Ni octahedra, edges with four equivalent O(2)Li2Fe3Ni octahedra, edges with four equivalent O(3)Li2Fe4 octahedra, and edges with four equivalent O(1)Li3Fe2Ni octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(1), one Fe(2), and two equivalent Fe(3) atoms to form OLi2Fe4 octahedra that share corners with six equivalent O(3)Li2Fe4 octahedra, edges with four equivalent O(1)Li3Fe2Ni octahedra, and edges with eight equivalent O(2)Li2Fe3Ni octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF card [CIF]
data_Li3Fe4NiO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.999
_cell_length_b   5.999
_cell_length_c   5.987
_cell_angle_alpha   60.268
_cell_angle_beta   60.268
_cell_angle_gamma   59.435
_symmetry_Int_Tables_number   1
_cell_volume   152.302
_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
  Li  Li0  1  0.000  0.500  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Li  Li2  1  0.500  0.000  0.000  1.0
  Fe  Fe3  1  0.500  0.500  0.500  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.000  0.500  0.500  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.254  0.254  0.266  1.0
  O  O9  1  0.264  0.751  0.737  1.0
  O  O10  1  0.751  0.264  0.737  1.0
  O  O11  1  0.742  0.742  0.266  1.0
  O  O12  1  0.258  0.258  0.734  1.0
  O  O13  1  0.249  0.736  0.263  1.0
  O  O14  1  0.736  0.249  0.263  1.0
  O  O15  1  0.746  0.746  0.734  1.0
[/CIF]
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