The crystal structure described by Li4MgNi3O8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four 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 Mg(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the third Li site, Li(3) 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-8°. Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four 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 Mg(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Ni site, Ni(2) 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(3), one Ni(1), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra, edges with four equivalent O(2)Li3MgNi2 octahedra, and edges with eight equivalent O(3)Li3MgNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one Mg(1), and two equivalent Ni(2) atoms to form OLi3MgNi2 octahedra that share corners with six equivalent O(2)Li3MgNi2 octahedra, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with eight equivalent O(3)Li3MgNi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mg(1), one Ni(1), and one Ni(2) atom to form OLi3MgNi2 octahedra that share corners with six equivalent O(3)Li3MgNi2 octahedra, edges with four equivalent O(2)Li3MgNi2 octahedra, edges with four equivalent O(3)Li3MgNi2 octahedra, and edges with four equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MgNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   5.782
_cell_length_c   5.806
_cell_angle_alpha   119.147
_cell_angle_beta   90.851
_cell_angle_gamma   119.732
_symmetry_Int_Tables_number   1
_cell_volume   138.563
_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  1.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  Mg  Mg4  1  0.500  1.000  1.000  1.0
  Ni  Ni5  1  1.000  0.500  1.000  1.0
  Ni  Ni6  1  0.500  0.500  0.000  1.0
  Ni  Ni7  1  1.000  0.000  0.000  1.0
  O  O8  1  0.234  0.509  0.243  1.0
  O  O9  1  0.766  0.491  0.757  1.0
  O  O10  1  0.251  0.037  0.788  1.0
  O  O11  1  0.749  0.963  0.212  1.0
  O  O12  1  0.755  0.496  0.219  1.0
  O  O13  1  0.245  0.504  0.781  1.0
  O  O14  1  0.777  0.036  0.781  1.0
  O  O15  1  0.223  0.964  0.219  1.0
[/CIF]
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The crystal structure described by Li4MgNi3O8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form LiO6 octahedra that share corners with six equivalent Mg(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. In the second Li site, Li(2) is bonded to two equivalent O(1) and four 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 Mg(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the third Li site, Li(3) 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(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-8°. Mg(1) is bonded to two equivalent O(2) and four equivalent O(3) atoms to form MgO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-12°. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to two equivalent O(1) and four 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 Mg(1)O6 octahedra, edges with four equivalent Li(3)O6 octahedra, and edges with four equivalent Ni(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-5°. In the second Ni site, Ni(2) 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(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)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 7-8°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), two equivalent Li(3), one Ni(1), and two equivalent Ni(2) atoms to form OLi3Ni3 octahedra that share corners with six equivalent O(1)Li3Ni3 octahedra, edges with four equivalent O(2)Li3MgNi2 octahedra, and edges with eight equivalent O(3)Li3MgNi2 octahedra. The corner-sharing octahedra are not tilted. In the second O site, O(2) is bonded to one Li(1), two equivalent Li(3), one Mg(1), and two equivalent Ni(2) atoms to form OLi3MgNi2 octahedra that share corners with six equivalent O(2)Li3MgNi2 octahedra, edges with four equivalent O(1)Li3Ni3 octahedra, and edges with eight equivalent O(3)Li3MgNi2 octahedra. The corner-sharing octahedra are not tilted. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mg(1), one Ni(1), and one Ni(2) atom to form OLi3MgNi2 octahedra that share corners with six equivalent O(3)Li3MgNi2 octahedra, edges with four equivalent O(2)Li3MgNi2 octahedra, edges with four equivalent O(3)Li3MgNi2 octahedra, and edges with four equivalent O(1)Li3Ni3 octahedra. The corner-sharing octahedra are not tilted. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4MgNi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.782
_cell_length_b   5.782
_cell_length_c   5.806
_cell_angle_alpha   119.147
_cell_angle_beta   90.851
_cell_angle_gamma   119.732
_symmetry_Int_Tables_number   1
_cell_volume   138.563
_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  1.000  0.000  0.500  1.0
  Li  Li1  1  0.500  0.500  0.500  1.0
  Li  Li2  1  0.500  0.000  0.500  1.0
  Li  Li3  1  1.000  0.500  0.500  1.0
  Mg  Mg4  1  0.500  1.000  1.000  1.0
  Ni  Ni5  1  1.000  0.500  1.000  1.0
  Ni  Ni6  1  0.500  0.500  0.000  1.0
  Ni  Ni7  1  1.000  0.000  0.000  1.0
  O  O8  1  0.234  0.509  0.243  1.0
  O  O9  1  0.766  0.491  0.757  1.0
  O  O10  1  0.251  0.037  0.788  1.0
  O  O11  1  0.749  0.963  0.212  1.0
  O  O12  1  0.755  0.496  0.219  1.0
  O  O13  1  0.245  0.504  0.781  1.0
  O  O14  1  0.777  0.036  0.781  1.0
  O  O15  1  0.223  0.964  0.219  1.0
[/CIF]
.