The material described by Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two 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 two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Mn site, Mn(2) is bonded to two equivalent O(4) and four equivalent O(3) 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 Mn(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with five equivalent O(2)Li3Mn2Co octahedra, and edges with five equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with five equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with five equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_Li4Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.137
_cell_length_c   10.909
_cell_angle_alpha   85.001
_cell_angle_beta   85.001
_cell_angle_gamma   32.282
_symmetry_Int_Tables_number   1
_cell_volume   153.128
_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  0.255  0.255  0.114  1.0
  Li  Li1  1  0.749  0.749  0.378  1.0
  Li  Li2  1  0.251  0.251  0.622  1.0
  Li  Li3  1  0.745  0.745  0.886  1.0
  Mn  Mn4  1  0.509  0.509  0.242  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.491  0.491  0.758  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.378  0.378  0.945  1.0
  O  O9  1  0.895  0.895  0.181  1.0
  O  O10  1  0.384  0.384  0.444  1.0
  O  O11  1  0.880  0.880  0.695  1.0
  O  O12  1  0.120  0.120  0.305  1.0
  O  O13  1  0.616  0.616  0.556  1.0
  O  O14  1  0.105  0.105  0.819  1.0
  O  O15  1  0.622  0.622  0.055  1.0
[/CIF]
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The material described by Li4Mn3CoO8 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(4), two equivalent O(2), and three equivalent O(1) atoms to form LiO6 octahedra that share  a cornercorner with one Mn(2)O6 octahedra, corners with two equivalent Co(1)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Co(1)O6 octahedra, and edges with four equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-6°. In the second Li site, Li(2) is bonded to one O(2), two equivalent O(4), and three equivalent O(3) atoms to form LiO6 octahedra that share  a cornercorner with one Co(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with four equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-7°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(3), two equivalent O(2), and two 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 two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, and edges with three equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 4-6°. In the second Mn site, Mn(2) is bonded to two equivalent O(4) and four equivalent O(3) 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 Mn(2)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles are 4°. Co(1) is bonded to two equivalent O(2) and four equivalent O(1) atoms to form CoO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, edges with two equivalent Co(1)O6 octahedra, edges with four equivalent Mn(1)O6 octahedra, and edges with six equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-7°. There are four inequivalent O sites. In the first O site, O(1) is bonded to three equivalent Li(1), one Mn(1), and two equivalent Co(1) atoms to form OLi3MnCo2 octahedra that share  a cornercorner with one O(3)Li3Mn3 octahedra,  a cornercorner with one O(4)Li3Mn3 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with five equivalent O(2)Li3Mn2Co octahedra, and edges with five equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the second O site, O(2) is bonded to one Li(2), two equivalent Li(1), two equivalent Mn(1), and one Co(1) atom to form OLi3Mn2Co octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(3)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, corners with two equivalent O(1)Li3MnCo2 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with two equivalent O(3)Li3Mn3 octahedra, edges with three equivalent O(4)Li3Mn3 octahedra, and edges with five equivalent O(1)Li3MnCo2 octahedra. The corner-sharing octahedral tilt angles range from 0-2°. In the third O site, O(3) is bonded to three equivalent Li(2), one Mn(1), and two equivalent Mn(2) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(2)Li3Mn2Co octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, corners with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(2)Li3Mn2Co octahedra, edges with five equivalent O(3)Li3Mn3 octahedra, and edges with five equivalent O(4)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Li(2), one Mn(2), and two equivalent Mn(1) atoms to form OLi3Mn3 octahedra that share  a cornercorner with one O(4)Li3Mn3 octahedra,  a cornercorner with one O(1)Li3MnCo2 octahedra, corners with two equivalent O(2)Li3Mn2Co octahedra, corners with two equivalent O(3)Li3Mn3 octahedra, edges with two equivalent O(4)Li3Mn3 octahedra, edges with two equivalent O(1)Li3MnCo2 octahedra, edges with three equivalent O(2)Li3Mn2Co octahedra, and edges with five equivalent O(3)Li3Mn3 octahedra. The corner-sharing octahedral tilt angles range from 0-3°. is represented by the CIF card [CIF]
data_Li4Mn3CoO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.137
_cell_length_b   5.137
_cell_length_c   10.909
_cell_angle_alpha   85.001
_cell_angle_beta   85.001
_cell_angle_gamma   32.282
_symmetry_Int_Tables_number   1
_cell_volume   153.128
_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  0.255  0.255  0.114  1.0
  Li  Li1  1  0.749  0.749  0.378  1.0
  Li  Li2  1  0.251  0.251  0.622  1.0
  Li  Li3  1  0.745  0.745  0.886  1.0
  Mn  Mn4  1  0.509  0.509  0.242  1.0
  Mn  Mn5  1  0.000  0.000  0.500  1.0
  Mn  Mn6  1  0.491  0.491  0.758  1.0
  Co  Co7  1  0.000  0.000  0.000  1.0
  O  O8  1  0.378  0.378  0.945  1.0
  O  O9  1  0.895  0.895  0.181  1.0
  O  O10  1  0.384  0.384  0.444  1.0
  O  O11  1  0.880  0.880  0.695  1.0
  O  O12  1  0.120  0.120  0.305  1.0
  O  O13  1  0.616  0.616  0.556  1.0
  O  O14  1  0.105  0.105  0.819  1.0
  O  O15  1  0.622  0.622  0.055  1.0
[/CIF]
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