The structure described by Li4MgNi3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mg(1), and two equivalent Ni(1) atoms to form OLi3MgNi2 octahedra that share corners with six equivalent O(1)Li3MgNi2 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(1)Li3MgNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra and edges with twelve equivalent O(1)Li3MgNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li4MgNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.825
_cell_length_b   5.825
_cell_length_c   5.825
_cell_angle_alpha   59.496
_cell_angle_beta   59.496
_cell_angle_gamma   59.496
_symmetry_Int_Tables_number   1
_cell_volume   138.130
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.748  0.748  0.222  1.0
  O  O9  1  0.252  0.252  0.778  1.0
  O  O10  1  0.778  0.252  0.252  1.0
  O  O11  1  0.222  0.748  0.748  1.0
  O  O12  1  0.753  0.753  0.753  1.0
  O  O13  1  0.247  0.247  0.247  1.0
  O  O14  1  0.748  0.222  0.748  1.0
  O  O15  1  0.252  0.778  0.252  1.0
[/CIF]
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The structure described by Li4MgNi3O8 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. In the second Li site, Li(2) is bonded to six equivalent O(1) atoms to form LiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 10°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-7°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(1), one Mg(1), and two equivalent Ni(1) atoms to form OLi3MgNi2 octahedra that share corners with six equivalent O(1)Li3MgNi2 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(1)Li3MgNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to three equivalent Li(1) and three equivalent Ni(1) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(2)Li3Ni3 octahedra and edges with twelve equivalent O(1)Li3MgNi2 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li4MgNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.825
_cell_length_b   5.825
_cell_length_c   5.825
_cell_angle_alpha   59.496
_cell_angle_beta   59.496
_cell_angle_gamma   59.496
_symmetry_Int_Tables_number   1
_cell_volume   138.130
_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  0.500  0.500  0.000  1.0
  Li  Li1  1  0.000  0.500  0.500  1.0
  Li  Li2  1  0.000  0.000  0.000  1.0
  Li  Li3  1  0.500  0.000  0.500  1.0
  Mg  Mg4  1  0.500  0.500  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.500  1.0
  Ni  Ni6  1  0.500  0.000  0.000  1.0
  Ni  Ni7  1  0.000  0.500  0.000  1.0
  O  O8  1  0.748  0.748  0.222  1.0
  O  O9  1  0.252  0.252  0.778  1.0
  O  O10  1  0.778  0.252  0.252  1.0
  O  O11  1  0.222  0.748  0.748  1.0
  O  O12  1  0.753  0.753  0.753  1.0
  O  O13  1  0.247  0.247  0.247  1.0
  O  O14  1  0.748  0.222  0.748  1.0
  O  O15  1  0.252  0.778  0.252  1.0
[/CIF]
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