data_Li2Ti(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15
_cell_length_b   6.23
_cell_length_c   8.32
_cell_angle_alpha   74.94
_cell_angle_beta   87.18
_cell_angle_gamma   87.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ti(BO3)2
_chemical_formula_sum   'Li4 Ti2 B4 O12'
_cell_volume   257.34
_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  0.22  0.31  0.82  1.0
  Li  Li1  1  0.2  0.89  0.9  1.0
  Li  Li2  1  0.81  0.86  0.32  1.0
  Li  Li3  1  0.52  0.38  0.69  1.0
  Ti  Ti4  1  0.23  0.74  0.03  1.0
  Ti  Ti5  1  0.68  0.69  0.05  1.0
  B  B6  1  0.75  0.01  0.49  1.0
  B  B7  1  0.22  0.85  0.28  1.0
  B  B8  1  0.69  0.47  0.7  1.0
  B  B9  1  0.12  0.02  0.44  1.0
  O  O10  1  0.99  0.5  0.38  1.0
  O  O11  1  0.35  0.65  0.32  1.0
  O  O12  1  0.98  0.84  0.21  1.0
  O  O13  1  0.16  0.59  0.61  1.0
  O  O14  1  0.51  0.48  0.37  1.0
  O  O15  1  0.5  0.12  0.1  1.0
  O  O16  1  0.5  0.26  0.95  1.0
  O  O17  1  0.49  0.84  0.55  1.0
  O  O18  1  0.47  0.27  0.14  1.0
  O  O19  1  0.94  0.2  0.78  1.0
  O  O20  1  0.45  0.56  0.61  1.0
  O  O21  1  0.04  0.8  0.53  1.0

data_Li2Ti(BO3)2
_symmetry_space_group_name_H-M   P1
_cell_length_a   5.15
_cell_length_b   6.23
_cell_length_c   8.32
_cell_angle_alpha   74.94
_cell_angle_beta   87.18
_cell_angle_gamma   87.48
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Ti(BO3)2
_chemical_formula_sum   'Li4 Ti2 B4 O12'
_cell_volume   257.34
_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  0.2  0.89  0.9  1.0
  Li  Li1  1  0.22  0.31  0.82  1.0
  Li  Li2  1  0.52  0.38  0.69  1.0
  Li  Li3  1  0.81  0.86  0.32  1.0
  Ti  Ti4  1  0.23  0.74  0.03  1.0
  Ti  Ti5  1  0.68  0.69  0.05  1.0
  B  B6  1  0.12  0.02  0.44  1.0
  B  B7  1  0.22  0.85  0.28  1.0
  B  B8  1  0.69  0.47  0.7  1.0
  B  B9  1  0.75  0.01  0.49  1.0
  O  O10  1  0.04  0.8  0.53  1.0
  O  O11  1  0.16  0.59  0.61  1.0
  O  O12  1  0.35  0.65  0.32  1.0
  O  O13  1  0.45  0.56  0.61  1.0
  O  O14  1  0.47  0.27  0.14  1.0
  O  O15  1  0.49  0.84  0.55  1.0
  O  O16  1  0.5  0.26  0.95  1.0
  O  O17  1  0.5  0.12  0.1  1.0
  O  O18  1  0.51  0.48  0.37  1.0
  O  O19  1  0.94  0.2  0.78  1.0
  O  O20  1  0.98  0.84  0.21  1.0
  O  O21  1  0.99  0.5  0.38  1.0

Li Li Li Li Ti Ti B B B B O O O O O O O O O O O O
Li2Ti(BO3)2 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 3-coordinate geometry to one O(10), one O(4), and one O(7) atom. The Li(1)-O(10) bond length is 1.74 Å. The Li(1)-O(4) bond length is 2.13 Å. The Li(1)-O(7) bond length is 1.82 Å. In the second Li site, Li(2) is bonded in a distorted bent 150 degrees geometry to one Ti(1) and one O(10) atom. The Li(2)-Ti(1) bond length is 1.20 Å. The Li(2)-O(10) bond length is 2.35 Å. In the third Li site, Li(3) is bonded in a distorted single-bond geometry to one B(1), one O(1), one O(3), and one O(6) atom. The Li(3)-B(1) bond length is 1.87 Å. The Li(3)-O(1) bond length is 2.29 Å. The Li(3)-O(3) bond length is 1.26 Å. The Li(3)-O(6) bond length is 2.65 Å. In the fourth Li site, Li(4) is bonded in a distorted L-shaped geometry to one B(3), one O(11), and one O(5) atom. The Li(4)-B(3) bond length is 1.09 Å. The Li(4)-O(11) bond length is 1.19 Å. The Li(4)-O(5) bond length is 2.53 Å. There are two inequivalent Ti sites. In the first Ti site, Ti(1) is bonded in a 2-coordinate geometry to one Li(2) and one O(3) atom. The Ti(1)-O(3) bond length is 2.13 Å. In the second Ti site, Ti(2) is bonded in a 1-coordinate geometry to one O(3), one O(5), one O(6), and one O(9) atom. The Ti(2)-O(3) bond length is 2.49 Å. The Ti(2)-O(5) bond length is 2.77 Å. The Ti(2)-O(6) bond length is 2.94 Å. The Ti(2)-O(9) bond length is 2.79 Å. There are four inequivalent B sites. In the first B site, B(1) is bonded in a 3-coordinate geometry to one Li(3), one O(12), and one O(8) atom. The B(1)-O(12) bond length is 1.92 Å. The B(1)-O(8) bond length is 1.71 Å. In the second B site, B(2) is bonded in a water-like geometry to one O(2) and one O(3) atom. The B(2)-O(2) bond length is 1.36 Å. The B(2)-O(3) bond length is 1.40 Å. In the third B site, B(3) is bonded in a distorted single-bond geometry to one Li(4) and one O(10) atom. The B(3)-O(10) bond length is 2.08 Å. In the fourth B site, B(4) is bonded in a single-bond geometry to one O(12) atom. The B(4)-O(12) bond length is 1.45 Å. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a single-bond geometry to one Li(3) atom. In the second O site, O(2) is bonded in a distorted single-bond geometry to one B(2) and one O(5) atom. The O(2)-O(5) bond length is 1.33 Å. In the third O site, O(3) is bonded in a 2-coordinate geometry to one Li(3), one Ti(1), one Ti(2), and one B(2) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one O(11), and one O(12) atom. The O(4)-O(11) bond length is 1.52 Å. The O(4)-O(12) bond length is 1.46 Å. In the fifth O site, O(5) is bonded in a distorted single-bond geometry to one Li(4), one Ti(2), and one O(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(3), one Ti(2), one O(7), and one O(9) atom. The O(6)-O(7) bond length is 1.32 Å. The O(6)-O(9) bond length is 1.02 Å. In the seventh O site, O(7) is bonded in a distorted single-bond geometry to one Li(1), one O(6), and one O(9) atom. The O(7)-O(9) bond length is 1.53 Å. In the eighth O site, O(8) is bonded in a distorted single-bond geometry to one B(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Ti(2), one O(6), and one O(7) atom. In the tenth O site, O(10) is bonded in a 3-coordinate geometry to one Li(1), one Li(2), and one B(3) atom. In the eleventh O site, O(11) is bonded in a distorted single-bond geometry to one Li(4) and one O(4) atom. In the twelfth O site, O(12) is bonded in a distorted single-bond geometry to one B(1), one B(4), and one O(4) atom.