The material described by Li7(CoO3)2 is Ilmenite-like structured and crystallizes in the tetragonal P-4n2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing LiO4 trigonal pyramids. Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra,  an edgeedge with one O(1)Li4Co2 octahedra, and edges with six equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 5-40°. In the second O site, O(2) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Co(1) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(1)Li4Co2 octahedra, corners with five equivalent O(2)Li5Co octahedra, edges with three equivalent O(1)Li4Co2 octahedra, and edges with three equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 5-68°. is represented by the CIF file [CIF]
data_Li7(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.748
_cell_length_b   8.748
_cell_length_c   3.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.289
_cell_formula_units_Z   2
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  0.500  1.0
  Li  Li1  1  0.325  0.612  0.212  1.0
  Li  Li2  1  0.156  0.656  0.750  1.0
  Li  Li3  1  0.612  0.675  0.788  1.0
  Li  Li4  1  0.656  0.844  0.250  1.0
  Li  Li5  1  0.112  0.825  0.288  1.0
  Li  Li6  1  0.825  0.888  0.712  1.0
  Li  Li7  1  0.000  0.000  0.000  1.0
  Li  Li8  1  0.175  0.112  0.712  1.0
  Li  Li9  1  0.888  0.175  0.288  1.0
  Li  Li10  1  0.344  0.156  0.250  1.0
  Li  Li11  1  0.388  0.325  0.788  1.0
  Li  Li12  1  0.844  0.344  0.750  1.0
  Li  Li13  1  0.675  0.388  0.212  1.0
  Co  Co14  1  0.384  0.884  0.750  1.0
  Co  Co15  1  0.616  0.116  0.750  1.0
  Co  Co16  1  0.884  0.616  0.250  1.0
  Co  Co17  1  0.116  0.384  0.250  1.0
  O  O18  1  0.101  0.601  0.250  1.0
  O  O19  1  0.670  0.615  0.280  1.0
  O  O20  1  0.385  0.670  0.720  1.0
  O  O21  1  0.885  0.830  0.220  1.0
  O  O22  1  0.170  0.885  0.780  1.0
  O  O23  1  0.601  0.899  0.750  1.0
  O  O24  1  0.399  0.101  0.750  1.0
  O  O25  1  0.830  0.115  0.780  1.0
  O  O26  1  0.115  0.170  0.220  1.0
  O  O27  1  0.615  0.330  0.720  1.0
  O  O28  1  0.330  0.385  0.280  1.0
  O  O29  1  0.899  0.399  0.250  1.0
[/CIF]
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The material described by Li7(CoO3)2 is Ilmenite-like structured and crystallizes in the tetragonal P-4n2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to four equivalent O(2) atoms. In the second Li site, Li(2) is bonded in a distorted rectangular see-saw-like geometry to one O(1) and three equivalent O(2) atoms. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(2) atoms to form distorted corner-sharing LiO4 trigonal pyramids. Co(1) is bonded in a rectangular see-saw-like geometry to two equivalent O(1) and two equivalent O(2) atoms. There are two inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(2), two equivalent Li(3), and two equivalent Co(1) atoms to form OLi4Co2 octahedra that share corners with two equivalent O(1)Li4Co2 octahedra, corners with two equivalent O(2)Li5Co octahedra,  an edgeedge with one O(1)Li4Co2 octahedra, and edges with six equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 5-40°. In the second O site, O(2) is bonded to one Li(1), one Li(3), three equivalent Li(2), and one Co(1) atom to form distorted OLi5Co octahedra that share  a cornercorner with one O(1)Li4Co2 octahedra, corners with five equivalent O(2)Li5Co octahedra, edges with three equivalent O(1)Li4Co2 octahedra, and edges with three equivalent O(2)Li5Co octahedra. The corner-sharing octahedral tilt angles range from 5-68°. is represented by the CIF file [CIF]
data_Li7(CoO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.748
_cell_length_b   8.748
_cell_length_c   3.741
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   286.289
_cell_formula_units_Z   2
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  0.500  1.0
  Li  Li1  1  0.325  0.612  0.212  1.0
  Li  Li2  1  0.156  0.656  0.750  1.0
  Li  Li3  1  0.612  0.675  0.788  1.0
  Li  Li4  1  0.656  0.844  0.250  1.0
  Li  Li5  1  0.112  0.825  0.288  1.0
  Li  Li6  1  0.825  0.888  0.712  1.0
  Li  Li7  1  0.000  0.000  0.000  1.0
  Li  Li8  1  0.175  0.112  0.712  1.0
  Li  Li9  1  0.888  0.175  0.288  1.0
  Li  Li10  1  0.344  0.156  0.250  1.0
  Li  Li11  1  0.388  0.325  0.788  1.0
  Li  Li12  1  0.844  0.344  0.750  1.0
  Li  Li13  1  0.675  0.388  0.212  1.0
  Co  Co14  1  0.384  0.884  0.750  1.0
  Co  Co15  1  0.616  0.116  0.750  1.0
  Co  Co16  1  0.884  0.616  0.250  1.0
  Co  Co17  1  0.116  0.384  0.250  1.0
  O  O18  1  0.101  0.601  0.250  1.0
  O  O19  1  0.670  0.615  0.280  1.0
  O  O20  1  0.385  0.670  0.720  1.0
  O  O21  1  0.885  0.830  0.220  1.0
  O  O22  1  0.170  0.885  0.780  1.0
  O  O23  1  0.601  0.899  0.750  1.0
  O  O24  1  0.399  0.101  0.750  1.0
  O  O25  1  0.830  0.115  0.780  1.0
  O  O26  1  0.115  0.170  0.220  1.0
  O  O27  1  0.615  0.330  0.720  1.0
  O  O28  1  0.330  0.385  0.280  1.0
  O  O29  1  0.899  0.399  0.250  1.0
[/CIF]
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