The crystal structure described by LiMn2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.028
_cell_length_b   5.794
_cell_length_c   6.015
_cell_angle_alpha   61.361
_cell_angle_beta   57.953
_cell_angle_gamma   61.085
_symmetry_Int_Tables_number   1
_cell_volume   148.659
_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  0.138  0.113  0.137  1.0
  Li  Li1  1  0.862  0.887  0.863  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  1.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.281  0.250  0.722  1.0
  O  O7  1  0.276  0.699  0.277  1.0
  O  O8  1  0.722  0.247  0.281  1.0
  O  O9  1  0.278  0.248  0.276  1.0
  O  O10  1  0.719  0.750  0.278  1.0
  O  O11  1  0.724  0.301  0.723  1.0
  O  O12  1  0.278  0.753  0.719  1.0
  O  O13  1  0.722  0.752  0.724  1.0
[/CIF]
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The crystal structure described by LiMn2O4 is Spinel structured and crystallizes in the triclinic P-1 space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra, and corners with three equivalent Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 56-63°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the third Mn site, Mn(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(4)O6 octahedra. In the fourth Mn site, Mn(4) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(1)O4 tetrahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Mn(3)O6 octahedra. There are four inequivalent O sites. In the first O site, O(1) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(2), one Mn(3), and one Mn(4) atom. In the second O site, O(2) is bonded to one Li(1), one Mn(1), one Mn(3), and one Mn(4) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Mn(4) atom. In the fourth O site, O(4) is bonded to one Li(1), one Mn(1), one Mn(2), and one Mn(3) atom to form a mixture of distorted corner and edge-sharing OLiMn3 tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.028
_cell_length_b   5.794
_cell_length_c   6.015
_cell_angle_alpha   61.361
_cell_angle_beta   57.953
_cell_angle_gamma   61.085
_symmetry_Int_Tables_number   1
_cell_volume   148.659
_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  0.138  0.113  0.137  1.0
  Li  Li1  1  0.862  0.887  0.863  1.0
  Mn  Mn2  1  0.500  0.500  1.000  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  Mn  Mn4  1  1.000  0.500  0.500  1.0
  Mn  Mn5  1  0.500  0.500  0.500  1.0
  O  O6  1  0.281  0.250  0.722  1.0
  O  O7  1  0.276  0.699  0.277  1.0
  O  O8  1  0.722  0.247  0.281  1.0
  O  O9  1  0.278  0.248  0.276  1.0
  O  O10  1  0.719  0.750  0.278  1.0
  O  O11  1  0.724  0.301  0.723  1.0
  O  O12  1  0.278  0.753  0.719  1.0
  O  O13  1  0.722  0.752  0.724  1.0
[/CIF]
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