The compound described by Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are three 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(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)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(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)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 5-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   5.252
_cell_length_c   5.101
_cell_angle_alpha   59.026
_cell_angle_beta   101.162
_cell_angle_gamma   112.051
_symmetry_Int_Tables_number   1
_cell_volume   111.553
_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
  Li  Li1  1  0.500  0.833  0.334  1.0
  Li  Li2  1  0.500  0.169  0.661  1.0
  Mn  Mn3  1  1.000  0.330  0.339  1.0
  Mn  Mn4  1  0.000  0.664  0.672  1.0
  Co  Co5  1  0.000  0.003  0.995  1.0
  O  O6  1  0.229  0.720  0.007  1.0
  O  O7  1  0.213  0.085  0.349  1.0
  O  O8  1  0.241  0.412  0.643  1.0
  O  O9  1  0.771  0.273  0.007  1.0
  O  O10  1  0.787  0.566  0.349  1.0
  O  O11  1  0.760  0.945  0.643  1.0
[/CIF]
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The compound described by Li3Mn2CoO6 is Caswellsilverite-derived structured and crystallizes in the monoclinic C2 space group. There are three 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(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)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(2)O6 octahedra, and edges with three equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-11°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)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(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 5-7°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Co(1)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 5-13°. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(2)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 2-5°. In the second Mn site, Mn(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Co(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-11°. Co(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form CoO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Mn(1)O6 octahedra, and edges with three equivalent Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-13°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-7°. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 3-7°. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Co(1) atom to form a mixture of corner and edge-sharing OLi3Mn2Co octahedra. The corner-sharing octahedral tilt angles range from 1-7°. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Mn2CoO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.239
_cell_length_b   5.252
_cell_length_c   5.101
_cell_angle_alpha   59.026
_cell_angle_beta   101.162
_cell_angle_gamma   112.051
_symmetry_Int_Tables_number   1
_cell_volume   111.553
_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
  Li  Li1  1  0.500  0.833  0.334  1.0
  Li  Li2  1  0.500  0.169  0.661  1.0
  Mn  Mn3  1  1.000  0.330  0.339  1.0
  Mn  Mn4  1  0.000  0.664  0.672  1.0
  Co  Co5  1  0.000  0.003  0.995  1.0
  O  O6  1  0.229  0.720  0.007  1.0
  O  O7  1  0.213  0.085  0.349  1.0
  O  O8  1  0.241  0.412  0.643  1.0
  O  O9  1  0.771  0.273  0.007  1.0
  O  O10  1  0.787  0.566  0.349  1.0
  O  O11  1  0.760  0.945  0.643  1.0
[/CIF]
.