The compound described by Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Mn site, Mn(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with nine equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to three equivalent Li(1) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_Li4Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.872
_cell_length_b   19.650
_cell_length_c   3.067
_cell_angle_alpha   93.416
_cell_angle_beta   118.113
_cell_angle_gamma   85.938
_symmetry_Int_Tables_number   1
_cell_volume   152.236
_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  0.253  0.123  0.629  1.0
  Li  Li1  1  0.747  0.877  0.371  1.0
  Li  Li2  1  0.751  0.374  0.876  1.0
  Li  Li3  1  0.249  0.626  0.124  1.0
  Mn  Mn4  1  0.999  0.500  0.499  1.0
  Mn  Mn5  1  0.503  0.249  0.255  1.0
  Mn  Mn6  1  0.497  0.751  0.745  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.636  0.057  0.336  1.0
  O  O9  1  0.365  0.943  0.664  1.0
  O  O10  1  0.110  0.307  0.526  1.0
  O  O11  1  0.890  0.693  0.474  1.0
  O  O12  1  0.607  0.558  0.773  1.0
  O  O13  1  0.391  0.442  0.227  1.0
  O  O14  1  0.105  0.809  0.017  1.0
  O  O15  1  0.895  0.191  0.983  1.0
[/CIF]
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The compound described by Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to three equivalent O(1) and three equivalent O(4) atoms to form LiO6 octahedra that share corners with three equivalent Mn(2)O6 octahedra, corners with three equivalent Co(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-8°. In the second Li site, Li(2) is bonded to three equivalent O(2) and three equivalent O(3) atoms to form LiO6 octahedra that share corners with three equivalent Mn(1)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to six equivalent O(3) atoms to form MnO6 octahedra that share corners with six equivalent Li(2)O6 octahedra, edges with six equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-7°. In the second Mn site, Mn(2) is bonded to three equivalent O(2) and three equivalent O(4) atoms to form MnO6 octahedra that share corners with three equivalent Li(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with six equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-8°. Co(1) is bonded to six equivalent O(1) atoms to form CoO6 octahedra that share corners with six equivalent Li(1)O6 octahedra, edges with six equivalent Li(1)O6 octahedra, and edges with six equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-6°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1) and three equivalent Co(1) atoms to form OLi3Co3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(4)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with nine equivalent O(1)Li3Co3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. In the second O site, O(2) is bonded to three equivalent Li(2) and three equivalent Mn(2) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the third O site, O(3) is bonded to three equivalent Li(2) and three equivalent Mn(1) atoms to form a mixture of corner and edge-sharing OLi3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-1°. In the fourth O site, O(4) is bonded to three equivalent Li(1) and three equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share corners with three equivalent O(1)Li3Co3 octahedra, corners with three equivalent O(2)Li3Mn3 octahedra, edges with three equivalent O(1)Li3Co3 octahedra, edges with three equivalent O(2)Li3Mn3 octahedra, and edges with six equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-4°. is represented by the CIF card [CIF]
data_Li4Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.872
_cell_length_b   19.650
_cell_length_c   3.067
_cell_angle_alpha   93.416
_cell_angle_beta   118.113
_cell_angle_gamma   85.938
_symmetry_Int_Tables_number   1
_cell_volume   152.236
_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  0.253  0.123  0.629  1.0
  Li  Li1  1  0.747  0.877  0.371  1.0
  Li  Li2  1  0.751  0.374  0.876  1.0
  Li  Li3  1  0.249  0.626  0.124  1.0
  Mn  Mn4  1  0.999  0.500  0.499  1.0
  Mn  Mn5  1  0.503  0.249  0.255  1.0
  Mn  Mn6  1  0.497  0.751  0.745  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.636  0.057  0.336  1.0
  O  O9  1  0.365  0.943  0.664  1.0
  O  O10  1  0.110  0.307  0.526  1.0
  O  O11  1  0.890  0.693  0.474  1.0
  O  O12  1  0.607  0.558  0.773  1.0
  O  O13  1  0.391  0.442  0.227  1.0
  O  O14  1  0.105  0.809  0.017  1.0
  O  O15  1  0.895  0.191  0.983  1.0
[/CIF]
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