The crystal structure described by LiMn3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(6), and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Li site, Li(2) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(6), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Mn(1), one Mn(2), and two equivalent Mn(4) atoms to form OLi2Mn4 octahedra that share corners with two equivalent O(2)Li2Mn4 octahedra, corners with four equivalent O(1)Li2Mn4 octahedra, edges with two equivalent O(3)LiMn5 octahedra, edges with two equivalent O(4)LiMn5 octahedra, edges with two equivalent O(5)LiMn5 octahedra, edges with two equivalent O(6)LiMn5 octahedra, and edges with four equivalent O(1)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn4 octahedra that share corners with two equivalent O(1)Li2Mn4 octahedra, corners with four equivalent O(2)Li2Mn4 octahedra, edges with two equivalent O(3)LiMn5 octahedra, edges with two equivalent O(4)LiMn5 octahedra, edges with two equivalent O(5)LiMn5 octahedra, edges with two equivalent O(6)LiMn5 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to one Li(1), one Mn(4), and four equivalent Mn(1) atoms to form OLiMn5 octahedra that share corners with two equivalent O(6)LiMn5 octahedra, corners with four equivalent O(5)LiMn5 octahedra, edges with two equivalent O(3)LiMn5 octahedra, edges with two equivalent O(5)LiMn5 octahedra, edges with four equivalent O(1)Li2Mn4 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Mn(3), and four equivalent Mn(2) atoms to form OLiMn5 octahedra that share corners with two equivalent O(5)LiMn5 octahedra, corners with four equivalent O(6)LiMn5 octahedra, edges with two equivalent O(4)LiMn5 octahedra, edges with two equivalent O(6)LiMn5 octahedra, edges with four equivalent O(1)Li2Mn4 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(2), one Mn(3), and four equivalent Mn(1) atoms to form OLiMn5 octahedra that share corners with two equivalent O(4)LiMn5 octahedra, corners with four equivalent O(3)LiMn5 octahedra, edges with two equivalent O(3)LiMn5 octahedra, edges with two equivalent O(5)LiMn5 octahedra, edges with four equivalent O(1)Li2Mn4 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Mn(4), and four equivalent Mn(2) atoms to form OLiMn5 octahedra that share corners with two equivalent O(3)LiMn5 octahedra, corners with four equivalent O(4)LiMn5 octahedra, edges with two equivalent O(4)LiMn5 octahedra, edges with two equivalent O(6)LiMn5 octahedra, edges with four equivalent O(1)Li2Mn4 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.158
_cell_length_b   5.284
_cell_length_c   5.284
_cell_angle_alpha   106.709
_cell_angle_beta   91.629
_cell_angle_gamma   91.629
_symmetry_Int_Tables_number   1
_cell_volume   84.362
_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  0.500  0.500  1.000  1.0
  Mn  Mn1  1  0.999  0.000  1.000  1.0
  Mn  Mn2  1  0.001  0.500  0.500  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.978  0.240  0.740  1.0
  O  O5  1  0.022  0.760  0.260  1.0
  O  O6  1  0.500  0.246  0.254  1.0
  O  O7  1  0.500  0.753  0.747  1.0
[/CIF]
.
The crystal structure described by LiMn3O4 is Caswellsilverite-like structured and crystallizes in the monoclinic P2 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(6), and four equivalent O(2) atoms to form LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with four equivalent Mn(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second Li site, Li(2) is bonded to one O(4), one O(5), and four equivalent O(1) atoms to form LiO6 octahedra that share corners with two equivalent Mn(3)O6 octahedra, corners with four equivalent Mn(4)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are four inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form MnO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with four equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with four equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second Mn site, Mn(2) is bonded to one O(1), one O(2), two equivalent O(4), and two equivalent O(6) atoms to form MnO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with four equivalent Mn(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the third Mn site, Mn(3) is bonded to one O(4), one O(5), and four equivalent O(2) atoms to form MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the fourth Mn site, Mn(4) is bonded to one O(3), one O(6), and four equivalent O(1) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with four equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 0-10°. There are six inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), one Mn(1), one Mn(2), and two equivalent Mn(4) atoms to form OLi2Mn4 octahedra that share corners with two equivalent O(2)Li2Mn4 octahedra, corners with four equivalent O(1)Li2Mn4 octahedra, edges with two equivalent O(3)LiMn5 octahedra, edges with two equivalent O(4)LiMn5 octahedra, edges with two equivalent O(5)LiMn5 octahedra, edges with two equivalent O(6)LiMn5 octahedra, and edges with four equivalent O(1)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to two equivalent Li(1), one Mn(1), one Mn(2), and two equivalent Mn(3) atoms to form OLi2Mn4 octahedra that share corners with two equivalent O(1)Li2Mn4 octahedra, corners with four equivalent O(2)Li2Mn4 octahedra, edges with two equivalent O(3)LiMn5 octahedra, edges with two equivalent O(4)LiMn5 octahedra, edges with two equivalent O(5)LiMn5 octahedra, edges with two equivalent O(6)LiMn5 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the third O site, O(3) is bonded to one Li(1), one Mn(4), and four equivalent Mn(1) atoms to form OLiMn5 octahedra that share corners with two equivalent O(6)LiMn5 octahedra, corners with four equivalent O(5)LiMn5 octahedra, edges with two equivalent O(3)LiMn5 octahedra, edges with two equivalent O(5)LiMn5 octahedra, edges with four equivalent O(1)Li2Mn4 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the fourth O site, O(4) is bonded to one Li(2), one Mn(3), and four equivalent Mn(2) atoms to form OLiMn5 octahedra that share corners with two equivalent O(5)LiMn5 octahedra, corners with four equivalent O(6)LiMn5 octahedra, edges with two equivalent O(4)LiMn5 octahedra, edges with two equivalent O(6)LiMn5 octahedra, edges with four equivalent O(1)Li2Mn4 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. In the fifth O site, O(5) is bonded to one Li(2), one Mn(3), and four equivalent Mn(1) atoms to form OLiMn5 octahedra that share corners with two equivalent O(4)LiMn5 octahedra, corners with four equivalent O(3)LiMn5 octahedra, edges with two equivalent O(3)LiMn5 octahedra, edges with two equivalent O(5)LiMn5 octahedra, edges with four equivalent O(1)Li2Mn4 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-7°. In the sixth O site, O(6) is bonded to one Li(1), one Mn(4), and four equivalent Mn(2) atoms to form OLiMn5 octahedra that share corners with two equivalent O(3)LiMn5 octahedra, corners with four equivalent O(4)LiMn5 octahedra, edges with two equivalent O(4)LiMn5 octahedra, edges with two equivalent O(6)LiMn5 octahedra, edges with four equivalent O(1)Li2Mn4 octahedra, and edges with four equivalent O(2)Li2Mn4 octahedra. The corner-sharing octahedral tilt angles range from 0-6°. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn3O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.158
_cell_length_b   5.284
_cell_length_c   5.284
_cell_angle_alpha   106.709
_cell_angle_beta   91.629
_cell_angle_gamma   91.629
_symmetry_Int_Tables_number   1
_cell_volume   84.362
_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  0.500  0.500  1.000  1.0
  Mn  Mn1  1  0.999  0.000  1.000  1.0
  Mn  Mn2  1  0.001  0.500  0.500  1.0
  Mn  Mn3  1  0.500  1.000  0.500  1.0
  O  O4  1  0.978  0.240  0.740  1.0
  O  O5  1  0.022  0.760  0.260  1.0
  O  O6  1  0.500  0.246  0.254  1.0
  O  O7  1  0.500  0.753  0.747  1.0
[/CIF]
.