data_Li5Ti(SiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   6.25
_cell_angle_alpha   91.44
_cell_angle_beta   91.44
_cell_angle_gamma   91.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ti(SiO4)2
_chemical_formula_sum   'Li5 Ti1 Si2 O8'
_cell_volume   177.49
_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  0.05  0.91  0.45  1.0
  Li  Li1  1  0.61  0.52  0.12  1.0
  Li  Li2  1  0.72  0.68  0.0  1.0
  Li  Li3  1  0.72  0.37  0.0  1.0
  Li  Li4  1  0.17  0.91  0.79  1.0
  Ti  Ti5  1  0.61  0.66  0.12  1.0
  Si  Si6  1  0.94  0.94  0.69  1.0
  Si  Si7  1  0.27  0.94  0.55  1.0
  O  O8  1  0.05  0.97  0.24  1.0
  O  O9  1  0.94  0.99  0.96  1.0
  O  O10  1  0.03  0.52  0.63  1.0
  O  O11  1  0.92  0.55  0.56  1.0
  O  O12  1  0.18  0.52  0.62  1.0
  O  O13  1  0.29  0.55  0.68  1.0
  O  O14  1  0.16  0.97  1.0  1.0
  O  O15  1  0.27  0.99  0.28  1.0

data_Li5Ti(SiO4)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.33
_cell_length_b   5.33
_cell_length_c   6.25
_cell_angle_alpha   91.44
_cell_angle_beta   91.44
_cell_angle_gamma   91.59
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li5Ti(SiO4)2
_chemical_formula_sum   'Li5 Ti1 Si2 O8'
_cell_volume   177.49
_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  0.05  0.91  0.45  1.0
  Li  Li1  1  0.17  0.91  0.79  1.0
  Li  Li2  1  0.61  0.52  0.12  1.0
  Li  Li3  1  0.72  0.37  0.0  1.0
  Li  Li4  1  0.72  0.68  0.0  1.0
  Ti  Ti5  1  0.61  0.66  0.12  1.0
  Si  Si6  1  0.27  0.94  0.55  1.0
  Si  Si7  1  0.94  0.94  0.69  1.0
  O  O8  1  0.03  0.52  0.63  1.0
  O  O9  1  0.05  0.97  0.24  1.0
  O  O10  1  0.16  0.97  1.0  1.0
  O  O11  1  0.18  0.52  0.62  1.0
  O  O12  1  0.27  0.99  0.28  1.0
  O  O13  1  0.29  0.55  0.68  1.0
  O  O14  1  0.92  0.55  0.56  1.0
  O  O15  1  0.94  0.99  0.96  1.0

Li Li Li Li Li Ti Si Si O O O O O O O O
Li5Ti(SiO4)2 crystallizes in the triclinic P1 space group. There are five inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one Si(1), one Si(2), one O(1), one O(4), and one O(8) atom. The Li(1)-Si(1) bond length is 1.62 Å. The Li(1)-Si(2) bond length is 1.33 Å. The Li(1)-O(1) bond length is 1.34 Å. The Li(1)-O(4) bond length is 2.15 Å. The Li(1)-O(8) bond length is 1.69 Å. In the second Li site, Li(2) is bonded in a single-bond geometry to one Li(4) and one Ti(1) atom. The Li(2)-Li(4) bond length is 1.25 Å. The Li(2)-Ti(1) bond length is 0.72 Å. In the third Li site, Li(3) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Ti(1), and one O(2) atom. The Li(3)-Li(4) bond length is 1.62 Å. The Li(3)-Ti(1) bond length is 0.99 Å. The Li(3)-O(2) bond length is 2.06 Å. In the fourth Li site, Li(4) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), and one O(2) atom. The Li(4)-O(2) bond length is 2.39 Å. In the fifth Li site, Li(5) is bonded in a 2-coordinate geometry to one Si(1), one Si(2), one O(2), one O(6), and one O(7) atom. The Li(5)-Si(1) bond length is 1.35 Å. The Li(5)-Si(2) bond length is 1.62 Å. The Li(5)-O(2) bond length is 1.69 Å. The Li(5)-O(6) bond length is 2.15 Å. The Li(5)-O(7) bond length is 1.33 Å. Ti(1) is bonded in a distorted L-shaped geometry to one Li(2), one Li(3), and one O(8) atom. The Ti(1)-O(8) bond length is 2.76 Å. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), one O(2), and one O(4) atom. The Si(1)-O(2) bond length is 1.72 Å. The Si(1)-O(4) bond length is 2.23 Å. In the second Si site, Si(2) is bonded in a 3-coordinate geometry to one Li(1), one Li(5), one O(6), and one O(8) atom. The Si(2)-O(6) bond length is 2.28 Å. The Si(2)-O(8) bond length is 1.73 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted single-bond geometry to one Li(1) and one O(8) atom. The O(1)-O(8) bond length is 1.21 Å. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(3), one Li(4), one Li(5), one Si(1), and one O(7) atom. The O(2)-O(7) bond length is 1.21 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one O(4) and one O(5) atom. The O(3)-O(4) bond length is 0.74 Å. The O(3)-O(5) bond length is 0.80 Å. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Si(1), and one O(3) atom. In the fifth O site, O(5) is bonded in a 2-coordinate geometry to one O(3) and one O(6) atom. The O(5)-O(6) bond length is 0.73 Å. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(5), one Si(2), and one O(5) atom. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(5), one O(2), and one O(8) atom. The O(7)-O(8) bond length is 1.82 Å. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Ti(1), one Si(2), one O(1), and one O(7) atom.