The compound described by LiMn2(CoO4)2 crystallizes in the triclinic P-1 space group. Li(1) 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 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 9-11°. 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 MnO6 octahedra that share corners with six 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 9-11°. 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 edges with two equivalent Li(1)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. 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 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 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 3-coordinate geometry to one Mn(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Co(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.749
_cell_length_c   5.779
_cell_angle_alpha   89.649
_cell_angle_beta   119.251
_cell_angle_gamma   119.398
_symmetry_Int_Tables_number   1
_cell_volume   137.308
_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  0.000  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Co  Co4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.520  0.765  0.724  1.0
  O  O6  1  0.526  0.767  0.290  1.0
  O  O7  1  0.039  0.797  0.266  1.0
  O  O8  1  0.964  0.747  0.725  1.0
  O  O9  1  0.036  0.253  0.275  1.0
  O  O10  1  0.961  0.203  0.734  1.0
  O  O11  1  0.474  0.233  0.710  1.0
  O  O12  1  0.480  0.235  0.276  1.0
[/CIF]
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The compound described by LiMn2(CoO4)2 crystallizes in the triclinic P-1 space group. Li(1) 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 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 9-11°. 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 MnO6 octahedra that share corners with six 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 9-11°. 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 edges with two equivalent Li(1)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. 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 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 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 3-coordinate geometry to one Mn(2), one Co(1), and one Co(2) atom. In the second O site, O(2) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Co(2) atom. In the third O site, O(3) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Co(1), and one Co(2) atom. In the fourth O site, O(4) is bonded in a rectangular see-saw-like geometry to one Li(1), one Mn(1), one Mn(2), and one Co(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiMn2(CoO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.714
_cell_length_b   5.749
_cell_length_c   5.779
_cell_angle_alpha   89.649
_cell_angle_beta   119.251
_cell_angle_gamma   119.398
_symmetry_Int_Tables_number   1
_cell_volume   137.308
_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  0.000  0.500  0.000  1.0
  Mn  Mn1  1  0.000  0.000  0.500  1.0
  Mn  Mn2  1  0.500  0.500  0.500  1.0
  Co  Co3  1  0.000  0.000  0.000  1.0
  Co  Co4  1  0.500  0.000  0.500  1.0
  O  O5  1  0.520  0.765  0.724  1.0
  O  O6  1  0.526  0.767  0.290  1.0
  O  O7  1  0.039  0.797  0.266  1.0
  O  O8  1  0.964  0.747  0.725  1.0
  O  O9  1  0.036  0.253  0.275  1.0
  O  O10  1  0.961  0.203  0.734  1.0
  O  O11  1  0.474  0.233  0.710  1.0
  O  O12  1  0.480  0.235  0.276  1.0
[/CIF]
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