The crystal structure described by LiMn2NiO6 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. 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 edges with six equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one Ni(1) atom to form a mixture of corner and edge-sharing OLiMn2Ni trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Ni(1) atom to form a mixture of corner and edge-sharing OLiMn2Ni trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Ni(1) atom. is represented by the CIF card [CIF]
data_LiMn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   5.049
_cell_length_c   10.424
_cell_angle_alpha   86.333
_cell_angle_beta   93.662
_cell_angle_gamma   120.761
_symmetry_Int_Tables_number   1
_cell_volume   227.723
_cell_formula_units_Z   2
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  0.343  0.843  0.250  1.0
  Li  Li1  1  0.657  0.157  0.750  1.0
  Mn  Mn2  1  0.169  0.835  0.505  1.0
  Mn  Mn3  1  0.335  0.669  0.995  1.0
  Mn  Mn4  1  0.665  0.331  0.005  1.0
  Mn  Mn5  1  0.831  0.165  0.495  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  1.000  0.000  0.000  1.0
  O  O8  1  0.516  0.859  0.602  1.0
  O  O9  1  0.641  0.984  0.102  1.0
  O  O10  1  0.359  0.016  0.898  1.0
  O  O11  1  0.835  0.480  0.595  1.0
  O  O12  1  0.484  0.141  0.398  1.0
  O  O13  1  0.825  0.837  0.408  1.0
  O  O14  1  0.020  0.665  0.095  1.0
  O  O15  1  0.980  0.335  0.905  1.0
  O  O16  1  0.663  0.675  0.908  1.0
  O  O17  1  0.175  0.163  0.592  1.0
  O  O18  1  0.337  0.325  0.092  1.0
  O  O19  1  0.165  0.520  0.405  1.0
[/CIF]
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The crystal structure described by LiMn2NiO6 is beta indium sulfide-derived structured and crystallizes in the monoclinic C2/c space group. Li(1) is bonded in a 4-coordinate geometry to two equivalent O(1) and two equivalent O(2) atoms. Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share edges with three equivalent Mn(1)O6 octahedra and edges with three equivalent Ni(1)O6 octahedra. 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 edges with six equivalent Mn(1)O6 octahedra. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Mn(1), and one Ni(1) atom to form a mixture of corner and edge-sharing OLiMn2Ni trigonal pyramids. In the second O site, O(2) is bonded to one Li(1), two equivalent Mn(1), and one Ni(1) atom to form a mixture of corner and edge-sharing OLiMn2Ni trigonal pyramids. In the third O site, O(3) is bonded in a distorted T-shaped geometry to two equivalent Mn(1) and one Ni(1) atom. is represented by the CIF card [CIF]
data_LiMn2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.049
_cell_length_b   5.049
_cell_length_c   10.424
_cell_angle_alpha   86.333
_cell_angle_beta   93.662
_cell_angle_gamma   120.761
_symmetry_Int_Tables_number   1
_cell_volume   227.723
_cell_formula_units_Z   2
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  0.343  0.843  0.250  1.0
  Li  Li1  1  0.657  0.157  0.750  1.0
  Mn  Mn2  1  0.169  0.835  0.505  1.0
  Mn  Mn3  1  0.335  0.669  0.995  1.0
  Mn  Mn4  1  0.665  0.331  0.005  1.0
  Mn  Mn5  1  0.831  0.165  0.495  1.0
  Ni  Ni6  1  0.500  0.500  0.500  1.0
  Ni  Ni7  1  1.000  0.000  0.000  1.0
  O  O8  1  0.516  0.859  0.602  1.0
  O  O9  1  0.641  0.984  0.102  1.0
  O  O10  1  0.359  0.016  0.898  1.0
  O  O11  1  0.835  0.480  0.595  1.0
  O  O12  1  0.484  0.141  0.398  1.0
  O  O13  1  0.825  0.837  0.408  1.0
  O  O14  1  0.020  0.665  0.095  1.0
  O  O15  1  0.980  0.335  0.905  1.0
  O  O16  1  0.663  0.675  0.908  1.0
  O  O17  1  0.175  0.163  0.592  1.0
  O  O18  1  0.337  0.325  0.092  1.0
  O  O19  1  0.165  0.520  0.405  1.0
[/CIF]
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