The material structure described by Li3MgNi3O8 crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Li site, Li(2) 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 Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mg(1), and two equivalent Ni(1) atoms to form OLi3MgNi2 octahedra that share corners with two equivalent O(1)Li3MgNi2 octahedra, corners with four equivalent O(3)Li2Ni3 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with eight equivalent O(2)Li2MgNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mg(1), one Ni(1), and one Ni(2) atom to form OLi2MgNi2 square pyramids that share corners with two equivalent O(3)Li2Ni3 square pyramids, corners with seven equivalent O(2)Li2MgNi2 square pyramids, edges with four equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li2MgNi2 square pyramids, and edges with two equivalent O(3)Li2Ni3 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(2), one Ni(2), and two equivalent Ni(1) atoms to form OLi2Ni3 square pyramids that share corners with four equivalent O(1)Li3MgNi2 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid, corners with four equivalent O(2)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with four equivalent O(2)Li2MgNi2 square pyramids. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF file [CIF]
data_Li3MgNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.787
_cell_length_b   4.919
_cell_length_c   5.096
_cell_angle_alpha   71.818
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   137.804
_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  0.000  0.500  1.0
  Li  Li1  1  0.759  0.500  0.500  1.0
  Li  Li2  1  0.241  0.500  0.500  1.0
  Mg  Mg3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.753  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.247  0.000  0.000  1.0
  O  O7  1  0.500  0.218  0.774  1.0
  O  O8  1  0.500  0.782  0.226  1.0
  O  O9  1  0.763  0.256  0.209  1.0
  O  O10  1  0.763  0.744  0.791  1.0
  O  O11  1  0.000  0.750  0.208  1.0
  O  O12  1  0.000  0.250  0.792  1.0
  O  O13  1  0.237  0.256  0.209  1.0
  O  O14  1  0.237  0.744  0.791  1.0
[/CIF]
.
The material structure described by Li3MgNi3O8 crystallizes in the monoclinic P2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mg(1)O6 octahedra, corners with four equivalent Ni(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-9°. In the second Li site, Li(2) 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 Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Mg(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MgO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Ni(2)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 9°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form NiO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with two equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. In the second Ni site, Ni(2) is bonded to two equivalent O(3) and four equivalent O(2) atoms to form NiO6 octahedra that share corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Mg(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles are 8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mg(1), and two equivalent Ni(1) atoms to form OLi3MgNi2 octahedra that share corners with two equivalent O(1)Li3MgNi2 octahedra, corners with four equivalent O(3)Li2Ni3 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with eight equivalent O(2)Li2MgNi2 square pyramids. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mg(1), one Ni(1), and one Ni(2) atom to form OLi2MgNi2 square pyramids that share corners with two equivalent O(3)Li2Ni3 square pyramids, corners with seven equivalent O(2)Li2MgNi2 square pyramids, edges with four equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(2)Li2MgNi2 square pyramids, and edges with two equivalent O(3)Li2Ni3 square pyramids. In the third O site, O(3) is bonded to two equivalent Li(2), one Ni(2), and two equivalent Ni(1) atoms to form OLi2Ni3 square pyramids that share corners with four equivalent O(1)Li3MgNi2 octahedra,  a cornercorner with one O(3)Li2Ni3 square pyramid, corners with four equivalent O(2)Li2MgNi2 square pyramids, edges with two equivalent O(1)Li3MgNi2 octahedra, edges with two equivalent O(3)Li2Ni3 square pyramids, and edges with four equivalent O(2)Li2MgNi2 square pyramids. The corner-sharing octahedral tilt angles are 6°. is represented by the CIF file [CIF]
data_Li3MgNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.787
_cell_length_b   4.919
_cell_length_c   5.096
_cell_angle_alpha   71.818
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   137.804
_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  0.000  0.500  1.0
  Li  Li1  1  0.759  0.500  0.500  1.0
  Li  Li2  1  0.241  0.500  0.500  1.0
  Mg  Mg3  1  0.500  0.500  0.000  1.0
  Ni  Ni4  1  0.753  0.000  0.000  1.0
  Ni  Ni5  1  0.000  0.500  0.000  1.0
  Ni  Ni6  1  0.247  0.000  0.000  1.0
  O  O7  1  0.500  0.218  0.774  1.0
  O  O8  1  0.500  0.782  0.226  1.0
  O  O9  1  0.763  0.256  0.209  1.0
  O  O10  1  0.763  0.744  0.791  1.0
  O  O11  1  0.000  0.750  0.208  1.0
  O  O12  1  0.000  0.250  0.792  1.0
  O  O13  1  0.237  0.256  0.209  1.0
  O  O14  1  0.237  0.744  0.791  1.0
[/CIF]
.