The material described by Li5Co3(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 3-coordinate geometry to one Ni(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Ni(1), one O(2), 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 Ni(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to one Ni(1), one O(1), one O(4), and two equivalent O(2) atoms. Ni(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(2), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Co(1), one Co(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Co(1), two equivalent Co(2), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Co(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Li5Co3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.895
_cell_length_b   5.014
_cell_length_c   7.550
_cell_angle_alpha   106.519
_cell_angle_beta   102.653
_cell_angle_gamma   101.606
_symmetry_Int_Tables_number   1
_cell_volume   166.327
_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  0.795  0.508  0.415  1.0
  Li  Li1  1  0.613  0.508  0.777  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.387  0.492  0.223  1.0
  Li  Li4  1  0.205  0.492  0.585  1.0
  Co  Co5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.800  0.997  0.900  1.0
  Co  Co7  1  0.200  0.003  0.100  1.0
  Ni  Ni8  1  0.407  0.002  0.693  1.0
  Ni  Ni9  1  0.593  0.998  0.307  1.0
  O  O10  1  0.168  0.250  0.872  1.0
  O  O11  1  0.383  0.779  0.950  1.0
  O  O12  1  0.590  0.763  0.542  1.0
  O  O13  1  0.000  0.230  0.229  1.0
  O  O14  1  0.779  0.230  0.668  1.0
  O  O15  1  0.221  0.770  0.332  1.0
  O  O16  1  1.000  0.770  0.771  1.0
  O  O17  1  0.410  0.237  0.458  1.0
  O  O18  1  0.617  0.221  0.050  1.0
  O  O19  1  0.832  0.750  0.128  1.0
[/CIF]
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The material described by Li5Co3(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 3-coordinate geometry to one Ni(1), one O(4), and two equivalent O(3) atoms. In the second Li site, Li(2) is bonded in a 1-coordinate geometry to one Ni(1), one O(2), 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 Ni(1), two equivalent O(3), and two equivalent O(5) atoms. There are two inequivalent Co sites. In the first Co site, Co(1) is bonded in a distorted linear geometry to two equivalent O(1) and two equivalent O(2) atoms. In the second Co site, Co(2) is bonded in a 3-coordinate geometry to one Ni(1), one O(1), one O(4), and two equivalent O(2) atoms. Ni(1) is bonded in a 12-coordinate geometry to one Li(1), one Li(2), one Li(3), one Co(2), one O(1), one O(4), two equivalent O(2), two equivalent O(3), and two equivalent O(5) atoms. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 1-coordinate geometry to one Co(1), one Co(2), and one Ni(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Co(1), two equivalent Co(2), and two equivalent Ni(1) atoms. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), one Co(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and two equivalent Ni(1) atoms. is represented by the CIF card [CIF]
data_Li5Co3(NiO5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.895
_cell_length_b   5.014
_cell_length_c   7.550
_cell_angle_alpha   106.519
_cell_angle_beta   102.653
_cell_angle_gamma   101.606
_symmetry_Int_Tables_number   1
_cell_volume   166.327
_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  0.795  0.508  0.415  1.0
  Li  Li1  1  0.613  0.508  0.777  1.0
  Li  Li2  1  0.000  0.000  0.500  1.0
  Li  Li3  1  0.387  0.492  0.223  1.0
  Li  Li4  1  0.205  0.492  0.585  1.0
  Co  Co5  1  0.000  0.500  0.000  1.0
  Co  Co6  1  0.800  0.997  0.900  1.0
  Co  Co7  1  0.200  0.003  0.100  1.0
  Ni  Ni8  1  0.407  0.002  0.693  1.0
  Ni  Ni9  1  0.593  0.998  0.307  1.0
  O  O10  1  0.168  0.250  0.872  1.0
  O  O11  1  0.383  0.779  0.950  1.0
  O  O12  1  0.590  0.763  0.542  1.0
  O  O13  1  0.000  0.230  0.229  1.0
  O  O14  1  0.779  0.230  0.668  1.0
  O  O15  1  0.221  0.770  0.332  1.0
  O  O16  1  1.000  0.770  0.771  1.0
  O  O17  1  0.410  0.237  0.458  1.0
  O  O18  1  0.617  0.221  0.050  1.0
  O  O19  1  0.832  0.750  0.128  1.0
[/CIF]
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