data_Li10CoNi9O20
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.91
_cell_length_b   11.03
_cell_length_c   11.61
_cell_angle_alpha   113.76
_cell_angle_beta   90.45
_cell_angle_gamma   97.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10CoNi9O20
_chemical_formula_sum   'Li10 Co1 Ni9 O20'
_cell_volume   337.7
_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  0.53  0.38  0.95  1.0
  Li  Li1  1  0.4  0.91  0.72  1.0
  Li  Li2  1  0.38  0.04  0.79  1.0
  Li  Li3  1  0.39  0.54  0.03  1.0
  Li  Li4  1  0.37  0.69  0.07  1.0
  Li  Li5  1  0.99  0.53  0.52  1.0
  Li  Li6  1  0.98  0.16  0.83  1.0
  Li  Li7  1  0.99  0.69  0.57  1.0
  Li  Li8  1  0.87  0.83  0.64  1.0
  Li  Li9  1  0.97  0.31  0.9  1.0
  Co  Co10  1  0.46  0.87  0.43  1.0
  Ni  Ni11  1  0.82  0.28  0.6  1.0
  Ni  Ni12  1  0.92  0.13  0.53  1.0
  Ni  Ni13  1  0.41  0.56  0.32  1.0
  Ni  Ni14  1  0.45  0.11  0.05  1.0
  Ni  Ni15  1  0.35  0.25  0.12  1.0
  Ni  Ni16  1  0.48  0.73  0.36  1.0
  Ni  Ni17  1  0.97  0.34  0.19  1.0
  Ni  Ni18  1  0.9  0.47  0.25  1.0
  Ni  Ni19  1  0.03  0.97  0.48  1.0
  O  O20  1  0.28  0.84  0.46  1.0
  O  O21  1  0.56  0.83  0.9  1.0
  O  O22  1  0.34  0.53  0.3  1.0
  O  O23  1  0.34  0.38  0.21  1.0
  O  O24  1  0.62  0.44  0.19  1.0
  O  O25  1  0.48  0.99  0.54  1.0
  O  O26  1  0.23  0.95  0.96  1.0
  O  O27  1  0.34  0.49  0.78  1.0
  O  O28  1  0.52  0.6  0.25  1.0
  O  O29  1  0.52  0.14  0.6  1.0
  O  O30  1  0.12  0.62  0.34  1.0
  O  O31  1  0.81  0.06  0.04  1.0
  O  O32  1  0.16  0.25  0.65  1.0
  O  O33  1  0.04  0.74  0.81  1.0
  O  O34  1  0.77  0.75  0.41  1.0
  O  O35  1  0.89  0.2  0.06  1.0
  O  O36  1  0.05  0.7  0.3  1.0
  O  O37  1  0.78  0.86  0.38  1.0
  O  O38  1  0.02  0.34  0.22  1.0
  O  O39  1  0.02  0.41  0.64  1.0

data_Li10CoNi9O20
_symmetry_space_group_name_H-M   P1
_cell_length_a   2.91
_cell_length_b   11.03
_cell_length_c   11.61
_cell_angle_alpha   113.76
_cell_angle_beta   90.45
_cell_angle_gamma   97.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li10CoNi9O20
_chemical_formula_sum   'Li10 Co1 Ni9 O20'
_cell_volume   337.7
_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  0.37  0.69  0.07  1.0
  Li  Li1  1  0.38  0.04  0.79  1.0
  Li  Li2  1  0.39  0.54  0.03  1.0
  Li  Li3  1  0.4  0.91  0.72  1.0
  Li  Li4  1  0.53  0.38  0.95  1.0
  Li  Li5  1  0.87  0.83  0.64  1.0
  Li  Li6  1  0.97  0.31  0.9  1.0
  Li  Li7  1  0.98  0.16  0.83  1.0
  Li  Li8  1  0.99  0.53  0.52  1.0
  Li  Li9  1  0.99  0.69  0.57  1.0
  Co  Co10  1  0.46  0.87  0.43  1.0
  Ni  Ni11  1  0.03  0.97  0.48  1.0
  Ni  Ni12  1  0.35  0.25  0.12  1.0
  Ni  Ni13  1  0.41  0.56  0.32  1.0
  Ni  Ni14  1  0.45  0.11  0.05  1.0
  Ni  Ni15  1  0.48  0.73  0.36  1.0
  Ni  Ni16  1  0.82  0.28  0.6  1.0
  Ni  Ni17  1  0.9  0.47  0.25  1.0
  Ni  Ni18  1  0.92  0.13  0.53  1.0
  Ni  Ni19  1  0.97  0.34  0.19  1.0
  O  O20  1  0.02  0.34  0.22  1.0
  O  O21  1  0.02  0.41  0.64  1.0
  O  O22  1  0.04  0.74  0.81  1.0
  O  O23  1  0.05  0.7  0.3  1.0
  O  O24  1  0.12  0.62  0.34  1.0
  O  O25  1  0.16  0.25  0.65  1.0
  O  O26  1  0.23  0.95  0.96  1.0
  O  O27  1  0.28  0.84  0.46  1.0
  O  O28  1  0.34  0.49  0.78  1.0
  O  O29  1  0.34  0.38  0.21  1.0
  O  O30  1  0.34  0.53  0.3  1.0
  O  O31  1  0.48  0.99  0.54  1.0
  O  O32  1  0.52  0.6  0.25  1.0
  O  O33  1  0.52  0.14  0.6  1.0
  O  O34  1  0.56  0.83  0.9  1.0
  O  O35  1  0.62  0.44  0.19  1.0
  O  O36  1  0.77  0.75  0.41  1.0
  O  O37  1  0.78  0.86  0.38  1.0
  O  O38  1  0.81  0.06  0.04  1.0
  O  O39  1  0.89  0.2  0.06  1.0

Li Li Li Li Li Li Li Li Li Li Co Ni Ni Ni Ni Ni Ni Ni Ni Ni O O O O O O O O O O O O O O O O O O O O
Li10CoNi9O20 crystallizes in the triclinic P1 space group. There are ten inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one Li(4), two equivalent Li(10), and one O(5) atom. The Li(1)-Li(4) bond length is 1.70 Å. There is one shorter (1.59 Å) and one longer (1.70 Å) Li(1)-Li(10) bond length. The Li(1)-O(5) bond length is 2.59 Å. In the second Li site, Li(2) is bonded in a 7-coordinate geometry to one Li(3), two equivalent Li(9), one O(14), one O(2), one O(6), and one O(7) atom. The Li(2)-Li(3) bond length is 1.41 Å. There is one shorter (1.73 Å) and one longer (1.80 Å) Li(2)-Li(9) bond length. The Li(2)-O(14) bond length is 2.59 Å. The Li(2)-O(2) bond length is 2.58 Å. The Li(2)-O(6) bond length is 2.57 Å. The Li(2)-O(7) bond length is 2.62 Å. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(7), and one O(7) atom. There is one shorter (1.75 Å) and one longer (1.95 Å) Li(3)-Li(7) bond length. The Li(3)-O(7) bond length is 2.56 Å. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one O(5), and one O(9) atom. The Li(4)-Li(5) bond length is 1.59 Å. The Li(4)-O(5) bond length is 2.56 Å. The Li(4)-O(9) bond length is 2.33 Å. In the fifth Li site, Li(5) is bonded in a single-bond geometry to one Li(4) atom. In the sixth Li site, Li(6) is bonded in a distorted single-bond geometry to one Li(8) and one O(20) atom. The Li(6)-Li(8) bond length is 1.66 Å. The Li(6)-O(20) bond length is 2.23 Å. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one Li(10), two equivalent Li(3), one O(13), and one O(16) atom. The Li(7)-Li(10) bond length is 1.53 Å. The Li(7)-O(13) bond length is 2.66 Å. The Li(7)-O(16) bond length is 2.61 Å. In the eighth Li site, Li(8) is bonded in a 6-coordinate geometry to one Li(6), one Li(9), one O(1), one O(11), one O(14), and one O(15) atom. The Li(8)-Li(9) bond length is 1.48 Å. The Li(8)-O(1) bond length is 2.45 Å. The Li(8)-O(11) bond length is 2.51 Å. The Li(8)-O(14) bond length is 2.68 Å. The Li(8)-O(15) bond length is 2.27 Å. In the ninth Li site, Li(9) is bonded in a 6-coordinate geometry to one Li(8), two equivalent Li(2), one O(1), one O(14), and one O(15) atom. The Li(9)-O(1) bond length is 2.41 Å. The Li(9)-O(14) bond length is 2.62 Å. The Li(9)-O(15) bond length is 2.41 Å. In the tenth Li site, Li(10) is bonded to one Li(7), two equivalent Li(1), and one O(16) atom to form distorted corner-sharing LiLi3O trigonal pyramids. The Li(10)-O(16) bond length is 2.61 Å. Co(1) is bonded in a distorted single-bond geometry to one O(1), one O(18), and one O(6) atom. The Co(1)-O(1) bond length is 0.82 Å. The Co(1)-O(18) bond length is 1.06 Å. The Co(1)-O(6) bond length is 1.43 Å. There are nine inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 4-coordinate geometry to one O(10), one O(20), and two equivalent O(13) atoms. The Ni(1)-O(10) bond length is 1.65 Å. The Ni(1)-O(20) bond length is 1.36 Å. There is one shorter (1.29 Å) and one longer (2.04 Å) Ni(1)-O(13) bond length. In the second Ni site, Ni(2) is bonded in a 2-coordinate geometry to one O(10) and one O(13) atom. The Ni(2)-O(10) bond length is 1.43 Å. The Ni(2)-O(13) bond length is 1.56 Å. In the third Ni site, Ni(3) is bonded in a distorted single-bond geometry to one O(11), one O(3), and one O(9) atom. The Ni(3)-O(11) bond length is 1.14 Å. The Ni(3)-O(3) bond length is 0.40 Å. The Ni(3)-O(9) bond length is 1.17 Å. In the fourth Ni site, Ni(4) is bonded in a 3-coordinate geometry to one O(12), one O(16), and one O(7) atom. The Ni(4)-O(12) bond length is 1.24 Å. The Ni(4)-O(16) bond length is 1.51 Å. The Ni(4)-O(7) bond length is 1.64 Å. In the fifth Ni site, Ni(5) is bonded in a 3-coordinate geometry to one O(4) and two equivalent O(16) atoms. The Ni(5)-O(4) bond length is 1.40 Å. There is one shorter (1.43 Å) and one longer (1.76 Å) Ni(5)-O(16) bond length. In the sixth Ni site, Ni(6) is bonded in a distorted single-bond geometry to one O(11), one O(15), one O(17), and one O(9) atom. The Ni(6)-O(11) bond length is 1.38 Å. The Ni(6)-O(15) bond length is 0.96 Å. The Ni(6)-O(17) bond length is 1.38 Å. The Ni(6)-O(9) bond length is 1.45 Å. In the seventh Ni site, Ni(7) is bonded in a single-bond geometry to one O(16), one O(19), and one O(4) atom. The Ni(7)-O(16) bond length is 1.61 Å. The Ni(7)-O(19) bond length is 0.39 Å. The Ni(7)-O(4) bond length is 1.09 Å. In the eighth Ni site, Ni(8) is bonded in a 1-coordinate geometry to one O(11) and one O(5) atom. The Ni(8)-O(11) bond length is 1.64 Å. The Ni(8)-O(5) bond length is 0.95 Å. In the ninth Ni site, Ni(9) is bonded in a 4-coordinate geometry to one O(1), one O(18), and two equivalent O(6) atoms. The Ni(9)-O(1) bond length is 1.64 Å. The Ni(9)-O(18) bond length is 1.37 Å. There is one shorter (1.44 Å) and one longer (1.76 Å) Ni(9)-O(6) bond length. There are twenty inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Li(8), one Li(9), one Co(1), and one Ni(9) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one O(7), and two equivalent O(14) atoms. The O(2)-O(7) bond length is 1.72 Å. There is one shorter (1.76 Å) and one longer (1.84 Å) O(2)-O(14) bond length. In the third O site, O(3) is bonded in a single-bond geometry to one Ni(3) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Ni(5), one Ni(7), and one O(5) atom. The O(4)-O(5) bond length is 1.11 Å. In the fifth O site, O(5) is bonded in a single-bond geometry to one Li(1), one Li(4), one Ni(8), and one O(4) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Co(1), and two equivalent Ni(9) atoms. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(2), one Li(3), one Ni(4), and one O(2) atom. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one O(20) atom. The O(8)-O(20) bond length is 1.75 Å. In the ninth O site, O(9) is bonded in a 2-coordinate geometry to one Li(4), one Ni(3), and one Ni(6) atom. In the tenth O site, O(10) is bonded in a 2-coordinate geometry to one Ni(1) and one Ni(2) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(8), one Ni(3), one Ni(6), one Ni(8), and one O(17) atom. The O(11)-O(17) bond length is 1.16 Å. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one Ni(4) atom. In the thirteenth O site, O(13) is bonded in a 2-coordinate geometry to one Li(7), one Ni(2), and two equivalent Ni(1) atoms. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Li(2), one Li(8), one Li(9), and two equivalent O(2) atoms. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Li(8), one Li(9), and one Ni(6) atom. In the sixteenth O site, O(16) is bonded in a 4-coordinate geometry to one Li(10), one Li(7), one Ni(4), one Ni(7), and two equivalent Ni(5) atoms. In the seventeenth O site, O(17) is bonded in a 2-coordinate geometry to one Ni(6) and one O(11) atom. In the eighteenth O site, O(18) is bonded in a 2-coordinate geometry to one Co(1) and one Ni(9) atom. In the nineteenth O site, O(19) is bonded in a single-bond geometry to one Ni(7) atom. In the twentieth O site, O(20) is bonded in a 2-coordinate geometry to one Li(6), one Ni(1), and one O(8) atom.