The crystal structure described by Li5Mn3(NiO5)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 1-coordinate geometry to two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. Ni(1) is bonded in a 1-coordinate geometry to one Li(3) and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), one Mn(2), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2) and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2) and one Li(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   5.145
_cell_length_c   7.861
_cell_angle_alpha   107.347
_cell_angle_beta   102.973
_cell_angle_gamma   99.463
_symmetry_Int_Tables_number   1
_cell_volume   183.847
_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  0.773  0.509  0.424  1.0
  Li  Li1  1  0.627  0.516  0.765  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.373  0.484  0.235  1.0
  Li  Li4  1  0.227  0.491  0.576  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.796  0.003  0.894  1.0
  Mn  Mn7  1  0.204  0.997  0.106  1.0
  Ni  Ni8  1  0.416  0.004  0.684  1.0
  Ni  Ni9  1  0.584  0.996  0.316  1.0
  O  O10  1  0.167  0.240  0.872  1.0
  O  O11  1  0.406  0.783  0.956  1.0
  O  O12  1  0.591  0.756  0.551  1.0
  O  O13  1  0.018  0.242  0.218  1.0
  O  O14  1  0.800  0.233  0.673  1.0
  O  O15  1  0.200  0.767  0.327  1.0
  O  O16  1  0.982  0.758  0.782  1.0
  O  O17  1  0.409  0.244  0.449  1.0
  O  O18  1  0.594  0.217  0.044  1.0
  O  O19  1  0.833  0.760  0.128  1.0
[/CIF]
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The crystal structure described by Li5Mn3(NiO5)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 1-coordinate geometry to two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 6-coordinate geometry to two equivalent Ni(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Mn sites. In the first Mn site, Mn(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Mn site, Mn(2) is bonded in a 2-coordinate geometry to one O(3), one O(4), and two equivalent O(2) atoms. Ni(1) is bonded in a 1-coordinate geometry to one Li(3) and two equivalent O(3) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Mn(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Mn(1), and two equivalent Mn(2) atoms. In the third O site, O(3) is bonded in a 8-coordinate geometry to one Li(3), two equivalent Li(1), two equivalent Li(2), one Mn(2), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(2) and one Mn(2) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one Li(2) and one Li(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5Mn3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.046
_cell_length_b   5.145
_cell_length_c   7.861
_cell_angle_alpha   107.347
_cell_angle_beta   102.973
_cell_angle_gamma   99.463
_symmetry_Int_Tables_number   1
_cell_volume   183.847
_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  0.773  0.509  0.424  1.0
  Li  Li1  1  0.627  0.516  0.765  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.373  0.484  0.235  1.0
  Li  Li4  1  0.227  0.491  0.576  1.0
  Mn  Mn5  1  0.000  0.500  0.000  1.0
  Mn  Mn6  1  0.796  0.003  0.894  1.0
  Mn  Mn7  1  0.204  0.997  0.106  1.0
  Ni  Ni8  1  0.416  0.004  0.684  1.0
  Ni  Ni9  1  0.584  0.996  0.316  1.0
  O  O10  1  0.167  0.240  0.872  1.0
  O  O11  1  0.406  0.783  0.956  1.0
  O  O12  1  0.591  0.756  0.551  1.0
  O  O13  1  0.018  0.242  0.218  1.0
  O  O14  1  0.800  0.233  0.673  1.0
  O  O15  1  0.200  0.767  0.327  1.0
  O  O16  1  0.982  0.758  0.782  1.0
  O  O17  1  0.409  0.244  0.449  1.0
  O  O18  1  0.594  0.217  0.044  1.0
  O  O19  1  0.833  0.760  0.128  1.0
[/CIF]
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