data_Li4Ti5Ni3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.9
_cell_length_b   5.9
_cell_length_c   9.56
_cell_angle_alpha   91.17
_cell_angle_beta   91.17
_cell_angle_gamma   59.11
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti5Ni3O16
_chemical_formula_sum   'Li4 Ti5 Ni3 O16'
_cell_volume   285.83
_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  0.46  0.0  0.99  1.0
  Li  Li1  1  0.09  0.0  0.08  1.0
  Li  Li2  1  0.15  0.0  0.83  1.0
  Li  Li3  1  0.66  0.0  0.72  1.0
  Ti  Ti4  1  0.97  0.56  0.44  1.0
  Ti  Ti5  1  0.31  0.0  0.77  1.0
  Ti  Ti6  1  0.97  0.44  0.44  1.0
  Ti  Ti7  1  0.43  0.0  0.58  1.0
  Ti  Ti8  1  0.78  0.0  0.03  1.0
  Ni  Ni9  1  0.55  0.0  0.56  1.0
  Ni  Ni10  1  0.95  0.56  0.77  1.0
  Ni  Ni11  1  0.95  0.44  0.77  1.0
  O  O12  1  0.12  0.55  0.9  1.0
  O  O13  1  0.77  0.0  0.33  1.0
  O  O14  1  0.34  0.0  0.58  1.0
  O  O15  1  0.06  0.0  0.65  1.0
  O  O16  1  0.01  0.0  0.9  1.0
  O  O17  1  0.12  0.45  0.9  1.0
  O  O18  1  0.55  0.65  0.27  1.0
  O  O19  1  0.55  0.35  0.27  1.0
  O  O20  1  0.35  0.0  0.62  1.0
  O  O21  1  0.57  0.0  0.88  1.0
  O  O22  1  0.66  0.7  0.51  1.0
  O  O23  1  0.66  0.3  0.51  1.0
  O  O24  1  0.73  0.0  0.7  1.0
  O  O25  1  0.76  0.6  0.69  1.0
  O  O26  1  0.37  0.0  0.57  1.0
  O  O27  1  0.76  0.4  0.69  1.0

data_Li4Ti5Ni3O16
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.82
_cell_length_b   5.9
_cell_length_c   9.56
_cell_angle_alpha   91.17
_cell_angle_beta   90.0
_cell_angle_gamma   119.56
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti5Ni3O16
_chemical_formula_sum   'Li4 Ti5 Ni3 O16'
_cell_volume   285.83
_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  0.0  0.34  0.28  1.0
  Li  Li1  1  0.0  0.54  0.01  1.0
  Li  Li2  1  0.0  0.85  0.17  1.0
  Li  Li3  1  0.0  0.91  0.92  1.0
  Ti  Ti4  1  0.0  0.22  0.97  1.0
  Ti  Ti5  1  0.0  0.57  0.42  1.0
  Ti  Ti6  1  0.0  0.69  0.23  1.0
  Ti  Ti7  1  0.44  0.47  0.56  1.0
  Ti  Ti8  1  0.56  0.59  0.56  1.0
  Ni  Ni9  1  0.0  0.45  0.44  1.0
  Ni  Ni10  1  0.44  0.49  0.23  1.0
  Ni  Ni11  1  0.56  0.61  0.23  1.0
  O  O12  1  0.0  0.23  0.67  1.0
  O  O13  1  0.0  0.27  0.3  1.0
  O  O14  1  0.0  0.43  0.12  1.0
  O  O15  1  0.0  0.63  0.43  1.0
  O  O16  1  0.0  0.65  0.38  1.0
  O  O17  1  0.0  0.66  0.42  1.0
  O  O18  1  0.0  0.94  0.35  1.0
  O  O19  1  0.0  0.99  0.1  1.0
  O  O20  1  0.3  0.64  0.49  1.0
  O  O21  1  0.35  0.8  0.73  1.0
  O  O22  1  0.4  0.64  0.31  1.0
  O  O23  1  0.45  0.33  0.1  1.0
  O  O24  1  0.55  0.44  0.1  1.0
  O  O25  1  0.6  0.84  0.31  1.0
  O  O26  1  0.65  0.1  0.73  1.0
  O  O27  1  0.7  0.04  0.49  1.0

Li Li Li Li Ti Ti Ti Ti Ti Ni Ni Ni O O O O O O O O O O O O O O O O
Li4Ti5Ni3O16 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a single-bond geometry to one Ti(5) and one O(10) atom. The Li(1)-Ti(5) bond length is 1.93 Å. The Li(1)-O(10) bond length is 1.27 Å. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one Ti(5) and one O(5) atom. The Li(2)-Ti(5) bond length is 1.90 Å. The Li(2)-O(5) bond length is 1.80 Å. In the third Li site, Li(3) is bonded in a 1-coordinate geometry to one Ti(2), one O(4), and one O(5) atom. The Li(3)-Ti(2) bond length is 1.15 Å. The Li(3)-O(4) bond length is 1.85 Å. The Li(3)-O(5) bond length is 1.03 Å. In the fourth Li site, Li(4) is bonded in a single-bond geometry to one O(10) and one O(13) atom. The Li(4)-O(10) bond length is 1.63 Å. The Li(4)-O(13) bond length is 0.50 Å. There are five inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 3-coordinate geometry to one Ti(3), one O(11), and one O(2) atom. The Ti(1)-Ti(3) bond length is 0.71 Å. The Ti(1)-O(11) bond length is 1.68 Å. The Ti(1)-O(2) bond length is 2.48 Å. In the second Ti site, Ti(2) is bonded in a 3-coordinate geometry to one Li(3), one O(10), one O(4), and one O(9) atom. The Ti(2)-O(10) bond length is 1.83 Å. The Ti(2)-O(4) bond length is 1.90 Å. The Ti(2)-O(9) bond length is 1.43 Å. In the third Ti site, Ti(3) is bonded in a 3-coordinate geometry to one Ti(1), one O(11), one O(12), and one O(7) atom. The Ti(3)-O(11) bond length is 1.78 Å. The Ti(3)-O(12) bond length is 2.44 Å. The Ti(3)-O(7) bond length is 2.66 Å. In the fourth Ti site, Ti(4) is bonded in a distorted single-bond geometry to one Ni(1), one O(15), and one O(9) atom. The Ti(4)-Ni(1) bond length is 0.74 Å. The Ti(4)-O(15) bond length is 0.41 Å. The Ti(4)-O(9) bond length is 0.63 Å. In the fifth Ti site, Ti(5) is bonded in a distorted pentagonal bipyramidal geometry to one Li(1), one Li(2), one O(1), one O(10), one O(2), one O(5), and one O(8) atom. The Ti(5)-O(1) bond length is 2.69 Å. The Ti(5)-O(10) bond length is 1.90 Å. The Ti(5)-O(2) bond length is 2.88 Å. The Ti(5)-O(5) bond length is 1.90 Å. The Ti(5)-O(8) bond length is 2.90 Å. There are three inequivalent Ni sites. In the first Ni site, Ni(1) is bonded in a 1-coordinate geometry to one Ti(4), one O(11), one O(12), and one O(2) atom. The Ni(1)-O(11) bond length is 1.62 Å. The Ni(1)-O(12) bond length is 2.24 Å. The Ni(1)-O(2) bond length is 2.52 Å. In the second Ni site, Ni(2) is bonded in a 4-coordinate geometry to one Ni(3), one O(1), one O(14), and one O(6) atom. The Ni(2)-Ni(3) bond length is 0.75 Å. The Ni(2)-O(1) bond length is 1.54 Å. The Ni(2)-O(14) bond length is 1.22 Å. The Ni(2)-O(6) bond length is 1.50 Å. In the third Ni site, Ni(3) is bonded in a 4-coordinate geometry to one Ni(2), one O(14), one O(16), and one O(6) atom. The Ni(3)-O(14) bond length is 1.23 Å. The Ni(3)-O(16) bond length is 1.39 Å. The Ni(3)-O(6) bond length is 1.58 Å. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 2-coordinate geometry to one Ti(5), one Ni(2), and one O(6) atom. The O(1)-O(6) bond length is 0.62 Å. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Ti(1), one Ti(5), one Ni(1), and one O(8) atom. The O(2)-O(8) bond length is 1.87 Å. In the third O site, O(3) is bonded in a water-like geometry to one O(15) and one O(9) atom. The O(3)-O(15) bond length is 0.20 Å. The O(3)-O(9) bond length is 0.42 Å. In the fourth O site, O(4) is bonded in a 2-coordinate geometry to one Li(3) and one Ti(2) atom. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(2), one Li(3), and one Ti(5) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Ni(2), one Ni(3), and one O(1) atom. In the seventh O site, O(7) is bonded in a 2-coordinate geometry to one Ti(3) and one O(8) atom. The O(7)-O(8) bond length is 1.81 Å. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Ti(5), one O(2), and one O(7) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ti(2), one Ti(4), and one O(3) atom. In the tenth O site, O(10) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Ti(2), and one Ti(5) atom. In the eleventh O site, O(11) is bonded in a 3-coordinate geometry to one Ti(1), one Ti(3), and one Ni(1) atom. In the twelfth O site, O(12) is bonded in a distorted bent 150 degrees geometry to one Ti(3) and one Ni(1) atom. In the thirteenth O site, O(13) is bonded in a single-bond geometry to one Li(4) atom. In the fourteenth O site, O(14) is bonded in a 2-coordinate geometry to one Ni(2), one Ni(3), and one O(16) atom. The O(14)-O(16) bond length is 1.13 Å. In the fifteenth O site, O(15) is bonded in a single-bond geometry to one Ti(4) and one O(3) atom. In the sixteenth O site, O(16) is bonded in a 2-coordinate geometry to one Ni(3) and one O(14) atom.