The material described by LiMn2O4 crystallizes in the monoclinic C2/c 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 Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.820
_cell_length_b   5.820
_cell_length_c   5.903
_cell_angle_alpha   62.375
_cell_angle_beta   62.375
_cell_angle_gamma   91.108
_symmetry_Int_Tables_number   1
_cell_volume   149.796
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.751  0.289  0.984  1.0
  O  O7  1  0.720  0.698  0.058  1.0
  O  O8  1  0.302  0.280  0.442  1.0
  O  O9  1  0.289  0.751  0.484  1.0
  O  O10  1  0.711  0.249  0.516  1.0
  O  O11  1  0.698  0.720  0.558  1.0
  O  O12  1  0.280  0.302  0.942  1.0
  O  O13  1  0.249  0.711  0.016  1.0
[/CIF]
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The material described by LiMn2O4 crystallizes in the monoclinic C2/c 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 Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-15°. In the second Mn site, Mn(2) is bonded to two equivalent O(1) and four equivalent O(2) atoms to form MnO6 octahedra that share edges with two equivalent Mn(2)O6 octahedra, edges with four equivalent Li(1)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Mn(2), and two equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi2Mn3 square pyramids. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), and two equivalent Mn(2) atoms. is represented by the CIF card [CIF]
data_LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.820
_cell_length_b   5.820
_cell_length_c   5.903
_cell_angle_alpha   62.375
_cell_angle_beta   62.375
_cell_angle_gamma   91.108
_symmetry_Int_Tables_number   1
_cell_volume   149.796
_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  0.000  0.500  0.500  1.0
  Li  Li1  1  0.500  0.000  0.000  1.0
  Mn  Mn2  1  0.500  0.000  0.500  1.0
  Mn  Mn3  1  0.500  0.500  0.500  1.0
  Mn  Mn4  1  0.000  0.500  0.000  1.0
  Mn  Mn5  1  0.500  0.500  0.000  1.0
  O  O6  1  0.751  0.289  0.984  1.0
  O  O7  1  0.720  0.698  0.058  1.0
  O  O8  1  0.302  0.280  0.442  1.0
  O  O9  1  0.289  0.751  0.484  1.0
  O  O10  1  0.711  0.249  0.516  1.0
  O  O11  1  0.698  0.720  0.558  1.0
  O  O12  1  0.280  0.302  0.942  1.0
  O  O13  1  0.249  0.711  0.016  1.0
[/CIF]
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