The crystal structure described by LiCoMnO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. There are two 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 distorted MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the second Mn site, Mn(2) 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)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)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 Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. is represented by the CIF card [CIF]
data_LiMnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.710
_cell_length_b   5.793
_cell_length_c   5.843
_cell_angle_alpha   117.991
_cell_angle_beta   118.844
_cell_angle_gamma   90.993
_symmetry_Int_Tables_number   1
_cell_volume   141.866
_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  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.755  0.215  0.988  1.0
  O  O7  1  0.292  0.776  0.541  1.0
  O  O8  1  0.244  0.217  0.441  1.0
  O  O9  1  0.757  0.783  0.014  1.0
  O  O10  1  0.243  0.217  0.986  1.0
  O  O11  1  0.756  0.783  0.559  1.0
  O  O12  1  0.708  0.224  0.459  1.0
  O  O13  1  0.245  0.785  0.012  1.0
[/CIF]
.
The crystal structure described by LiCoMnO4 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share corners with six equivalent Mn(2)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. In the second Li site, Li(2) is bonded to two equivalent O(2), two equivalent O(3), and two equivalent O(4) 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(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. There are two 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 distorted MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-16°. In the second Mn site, Mn(2) 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)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-10°. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded to two equivalent O(1), two equivalent O(3), and two equivalent O(4) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(2)O6 octahedra. In the second Co site, Co(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and edges with two equivalent Co(1)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 Co(1), and one Co(2) atom. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(2) atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(2), one Mn(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi2Mn2Co square pyramids. is represented by the CIF card [CIF]
data_LiMnCoO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.710
_cell_length_b   5.793
_cell_length_c   5.843
_cell_angle_alpha   117.991
_cell_angle_beta   118.844
_cell_angle_gamma   90.993
_symmetry_Int_Tables_number   1
_cell_volume   141.866
_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  0.000  1.0
  Li  Li1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Mn  Mn3  1  0.500  0.000  0.000  1.0
  Co  Co4  1  0.000  0.000  0.000  1.0
  Co  Co5  1  0.500  0.000  0.500  1.0
  O  O6  1  0.755  0.215  0.988  1.0
  O  O7  1  0.292  0.776  0.541  1.0
  O  O8  1  0.244  0.217  0.441  1.0
  O  O9  1  0.757  0.783  0.014  1.0
  O  O10  1  0.243  0.217  0.986  1.0
  O  O11  1  0.756  0.783  0.559  1.0
  O  O12  1  0.708  0.224  0.459  1.0
  O  O13  1  0.245  0.785  0.012  1.0
[/CIF]
.