The structure described by Li5Mn3(CoO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Co(1), and one O(3) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Co(1), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Co(1), and two equivalent O(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Li(2), two equivalent Mn(2), two equivalent Co(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), one Co(1), one O(2), and one O(4) atom. Co(1) is bonded in a 9-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), one Mn(2), one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Co(1), and one O(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1) and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2), one Mn(2), and one O(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Co(1), and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn3(CoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   5.240
_cell_length_c   7.720
_cell_angle_alpha   107.959
_cell_angle_beta   104.543
_cell_angle_gamma   99.374
_symmetry_Int_Tables_number   1
_cell_volume   188.793
_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  0.392  0.086  0.412  1.0
  Li  Li1  1  0.830  0.715  0.782  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.170  0.285  0.218  1.0
  Li  Li4  1  0.608  0.914  0.588  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.903  0.100  0.896  1.0
  Mn  Mn7  1  0.097  0.900  0.104  1.0
  Co  Co8  1  0.724  0.337  0.685  1.0
  Co  Co9  1  0.276  0.663  0.315  1.0
  O  O10  1  0.362  0.383  0.855  1.0
  O  O11  1  0.412  0.812  0.952  1.0
  O  O12  1  0.045  0.225  0.543  1.0
  O  O13  1  0.781  0.015  0.229  1.0
  O  O14  1  0.130  0.563  0.663  1.0
  O  O15  1  0.870  0.437  0.337  1.0
  O  O16  1  0.219  0.985  0.771  1.0
  O  O17  1  0.955  0.775  0.457  1.0
  O  O18  1  0.588  0.188  0.048  1.0
  O  O19  1  0.638  0.617  0.145  1.0
[/CIF]
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The structure described by Li5Mn3(CoO5)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Co(1), and one O(3) atom. In the second Li site, Li(2) is bonded in a 3-coordinate geometry to one Mn(1), one Mn(2), one Co(1), one O(4), and one O(5) atom. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Li(1), two equivalent Co(1), and two equivalent O(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a 10-coordinate geometry to two equivalent Li(2), two equivalent Mn(2), two equivalent Co(1), two equivalent O(1), and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 3-coordinate geometry to one Li(2), one Mn(1), one Co(1), one O(2), and one O(4) atom. Co(1) is bonded in a 9-coordinate geometry to one Li(2), one Li(3), two equivalent Li(1), one Mn(1), one Mn(2), one O(1), one O(3), and one O(5) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Mn(1), one Co(1), and one O(4) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one Mn(1) and one Mn(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Co(1), and one O(5) atom. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2), one Mn(2), and one O(1) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Li(3), one Co(1), and one O(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn3(CoO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.251
_cell_length_b   5.240
_cell_length_c   7.720
_cell_angle_alpha   107.959
_cell_angle_beta   104.543
_cell_angle_gamma   99.374
_symmetry_Int_Tables_number   1
_cell_volume   188.793
_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  0.392  0.086  0.412  1.0
  Li  Li1  1  0.830  0.715  0.782  1.0
  Li  Li2  1  0.500  0.500  0.500  1.0
  Li  Li3  1  0.170  0.285  0.218  1.0
  Li  Li4  1  0.608  0.914  0.588  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.903  0.100  0.896  1.0
  Mn  Mn7  1  0.097  0.900  0.104  1.0
  Co  Co8  1  0.724  0.337  0.685  1.0
  Co  Co9  1  0.276  0.663  0.315  1.0
  O  O10  1  0.362  0.383  0.855  1.0
  O  O11  1  0.412  0.812  0.952  1.0
  O  O12  1  0.045  0.225  0.543  1.0
  O  O13  1  0.781  0.015  0.229  1.0
  O  O14  1  0.130  0.563  0.663  1.0
  O  O15  1  0.870  0.437  0.337  1.0
  O  O16  1  0.219  0.985  0.771  1.0
  O  O17  1  0.955  0.775  0.457  1.0
  O  O18  1  0.588  0.188  0.048  1.0
  O  O19  1  0.638  0.617  0.145  1.0
[/CIF]
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