The crystal structure described by Li2MnNiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 Mn(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(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 0-5°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Ni(1) atoms to form OLi3MnNi2 octahedra that share corners with six equivalent O(1)Li3MnNi2 octahedra, edges with four equivalent O(1)Li3MnNi2 octahedra, and edges with eight equivalent O(2)Li3Mn2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Ni(1) atom to form OLi3Mn2Ni octahedra that share corners with six equivalent O(2)Li3Mn2Ni octahedra, edges with four equivalent O(2)Li3Mn2Ni octahedra, and edges with eight equivalent O(1)Li3MnNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.176
_cell_length_c   5.176
_cell_angle_alpha   133.907
_cell_angle_beta   133.907
_cell_angle_gamma   67.234
_symmetry_Int_Tables_number   1
_cell_volume   70.811
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.750  0.250  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.526  0.026  0.500  1.0
  O  O5  1  0.239  0.239  0.000  1.0
  O  O6  1  0.974  0.474  0.500  1.0
  O  O7  1  0.761  0.761  0.000  1.0
[/CIF]
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The crystal structure described by Li2MnNiO4 is Caswellsilverite-derived structured and crystallizes in the tetragonal I-4m2 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 Mn(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. In the second Li site, Li(2) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Ni(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. Mn(1) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with four equivalent Li(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 0-5°. Ni(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form NiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Ni(1)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-13°. There are two inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Li(2), one Mn(1), and two equivalent Ni(1) atoms to form OLi3MnNi2 octahedra that share corners with six equivalent O(1)Li3MnNi2 octahedra, edges with four equivalent O(1)Li3MnNi2 octahedra, and edges with eight equivalent O(2)Li3Mn2Ni octahedra. The corner-sharing octahedral tilt angles range from 0-13°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Ni(1) atom to form OLi3Mn2Ni octahedra that share corners with six equivalent O(2)Li3Mn2Ni octahedra, edges with four equivalent O(2)Li3Mn2Ni octahedra, and edges with eight equivalent O(1)Li3MnNi2 octahedra. The corner-sharing octahedral tilt angles range from 0-5°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2MnNiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.176
_cell_length_b   5.176
_cell_length_c   5.176
_cell_angle_alpha   133.907
_cell_angle_beta   133.907
_cell_angle_gamma   67.234
_symmetry_Int_Tables_number   1
_cell_volume   70.811
_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  0.250  0.750  0.500  1.0
  Li  Li1  1  0.500  0.500  0.000  1.0
  Mn  Mn2  1  0.750  0.250  0.500  1.0
  Ni  Ni3  1  0.000  0.000  0.000  1.0
  O  O4  1  0.526  0.026  0.500  1.0
  O  O5  1  0.239  0.239  0.000  1.0
  O  O6  1  0.974  0.474  0.500  1.0
  O  O7  1  0.761  0.761  0.000  1.0
[/CIF]
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