The material described by Li3Mg(NiO2)4 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. 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 Mg(1)O6 octahedra, edges with two equivalent Ni(2)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 3-5°. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ni(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 5°. There are two inequivalent Ni sites. In the first Ni site, 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 Mg(1)O6 octahedra, edges with two equivalent Ni(2)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 3-5°. In the second Ni site, Ni(2) is bonded to six equivalent O(1) atoms to form NiO6 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 5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mg(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi2MgNi3 octahedra that share corners with six equivalent O(1)Li2MgNi3 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(1)Li2MgNi3 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)Li2MgNi3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Mg(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.868
_cell_length_c   5.868
_cell_angle_alpha   60.029
_cell_angle_beta   60.029
_cell_angle_gamma   60.029
_symmetry_Int_Tables_number   1
_cell_volume   142.971
_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  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.750  0.265  0.750  1.0
  O  O9  1  0.250  0.735  0.250  1.0
  O  O10  1  0.735  0.250  0.250  1.0
  O  O11  1  0.257  0.257  0.257  1.0
  O  O12  1  0.743  0.743  0.743  1.0
  O  O13  1  0.265  0.750  0.750  1.0
  O  O14  1  0.250  0.250  0.735  1.0
  O  O15  1  0.750  0.750  0.265  1.0
[/CIF]
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The material described by Li3Mg(NiO2)4 is alpha Po-derived structured and crystallizes in the trigonal R-3m space group. 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 Mg(1)O6 octahedra, edges with two equivalent Ni(2)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 3-5°. Mg(1) is bonded to six equivalent O(1) atoms to form MgO6 octahedra that share corners with six equivalent Ni(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 5°. There are two inequivalent Ni sites. In the first Ni site, 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 Mg(1)O6 octahedra, edges with two equivalent Ni(2)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 3-5°. In the second Ni site, Ni(2) is bonded to six equivalent O(1) atoms to form NiO6 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 5°. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mg(1), one Ni(2), and two equivalent Ni(1) atoms to form OLi2MgNi3 octahedra that share corners with six equivalent O(1)Li2MgNi3 octahedra, edges with four equivalent O(2)Li3Ni3 octahedra, and edges with eight equivalent O(1)Li2MgNi3 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)Li2MgNi3 octahedra. The corner-sharing octahedra are not tilted. is represented by the CIF file [CIF]
data_Li3Mg(NiO2)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.868
_cell_length_b   5.868
_cell_length_c   5.868
_cell_angle_alpha   60.029
_cell_angle_beta   60.029
_cell_angle_gamma   60.029
_symmetry_Int_Tables_number   1
_cell_volume   142.971
_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  0.500  0.000  0.000  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Mg  Mg3  1  0.500  0.500  0.500  1.0
  Ni  Ni4  1  0.500  0.000  0.500  1.0
  Ni  Ni5  1  0.000  0.000  0.000  1.0
  Ni  Ni6  1  0.000  0.500  0.500  1.0
  Ni  Ni7  1  0.500  0.500  0.000  1.0
  O  O8  1  0.750  0.265  0.750  1.0
  O  O9  1  0.250  0.735  0.250  1.0
  O  O10  1  0.735  0.250  0.250  1.0
  O  O11  1  0.257  0.257  0.257  1.0
  O  O12  1  0.743  0.743  0.743  1.0
  O  O13  1  0.265  0.750  0.750  1.0
  O  O14  1  0.250  0.250  0.735  1.0
  O  O15  1  0.750  0.750  0.265  1.0
[/CIF]
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