The material described by Li3Ti(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ti(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Ti(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form TiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), and one B(1) atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent O(4)Li2TiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(1), and one B(2) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(1)Li2TiB tetrahedra,  a cornercorner with one O(4)Li2TiB tetrahedra, and  an edgeedge with one O(3)Li3B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ti(1), and one B(1) atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent O(1)Li2TiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ti(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.084
_cell_length_b   6.412
_cell_length_c   7.972
_cell_angle_alpha   105.059
_cell_angle_beta   90.029
_cell_angle_gamma   90.684
_symmetry_Int_Tables_number   1
_cell_volume   250.963
_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  0.826  0.901  0.074  1.0
  Li  Li1  1  0.673  0.028  0.742  1.0
  Li  Li2  1  0.667  0.744  0.390  1.0
  Li  Li3  1  0.333  0.256  0.610  1.0
  Li  Li4  1  0.327  0.972  0.258  1.0
  Li  Li5  1  0.174  0.099  0.926  1.0
  Ti  Ti6  1  0.846  0.548  0.733  1.0
  Ti  Ti7  1  0.154  0.452  0.267  1.0
  B  B8  1  0.838  0.163  0.425  1.0
  B  B9  1  0.666  0.322  0.090  1.0
  B  B10  1  0.334  0.678  0.910  1.0
  B  B11  1  0.162  0.837  0.575  1.0
  O  O12  1  0.899  0.776  0.603  1.0
  O  O13  1  0.785  0.486  0.220  1.0
  O  O14  1  0.808  0.175  0.972  1.0
  O  O15  1  0.726  0.269  0.587  1.0
  O  O16  1  0.706  0.005  0.310  1.0
  O  O17  1  0.610  0.688  0.909  1.0
  O  O18  1  0.390  0.312  0.091  1.0
  O  O19  1  0.294  0.995  0.690  1.0
  O  O20  1  0.274  0.731  0.413  1.0
  O  O21  1  0.192  0.825  0.028  1.0
  O  O22  1  0.215  0.514  0.780  1.0
  O  O23  1  0.101  0.224  0.397  1.0
[/CIF]
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The material described by Li3Ti(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(5), one O(6), and two equivalent O(3) atoms to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Ti(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Ti(1)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Ti(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. Ti(1) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form TiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and corners with three equivalent Li(3)O4 tetrahedra. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(2), one Li(3), one Ti(1), and one B(1) atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent O(4)Li2TiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ti(1), and one B(2) atom. In the third O site, O(3) is bonded to one Li(2), two equivalent Li(1), and one B(2) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(1)Li2TiB tetrahedra,  a cornercorner with one O(4)Li2TiB tetrahedra, and  an edgeedge with one O(3)Li3B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Ti(1), and one B(1) atom to form distorted OLi2TiB tetrahedra that share corners with four equivalent O(1)Li2TiB tetrahedra and  a cornercorner with one O(3)Li3B trigonal pyramid. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Li(3), and one B(1) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Ti(1), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Ti(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.084
_cell_length_b   6.412
_cell_length_c   7.972
_cell_angle_alpha   105.059
_cell_angle_beta   90.029
_cell_angle_gamma   90.684
_symmetry_Int_Tables_number   1
_cell_volume   250.963
_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  0.826  0.901  0.074  1.0
  Li  Li1  1  0.673  0.028  0.742  1.0
  Li  Li2  1  0.667  0.744  0.390  1.0
  Li  Li3  1  0.333  0.256  0.610  1.0
  Li  Li4  1  0.327  0.972  0.258  1.0
  Li  Li5  1  0.174  0.099  0.926  1.0
  Ti  Ti6  1  0.846  0.548  0.733  1.0
  Ti  Ti7  1  0.154  0.452  0.267  1.0
  B  B8  1  0.838  0.163  0.425  1.0
  B  B9  1  0.666  0.322  0.090  1.0
  B  B10  1  0.334  0.678  0.910  1.0
  B  B11  1  0.162  0.837  0.575  1.0
  O  O12  1  0.899  0.776  0.603  1.0
  O  O13  1  0.785  0.486  0.220  1.0
  O  O14  1  0.808  0.175  0.972  1.0
  O  O15  1  0.726  0.269  0.587  1.0
  O  O16  1  0.706  0.005  0.310  1.0
  O  O17  1  0.610  0.688  0.909  1.0
  O  O18  1  0.390  0.312  0.091  1.0
  O  O19  1  0.294  0.995  0.690  1.0
  O  O20  1  0.274  0.731  0.413  1.0
  O  O21  1  0.192  0.825  0.028  1.0
  O  O22  1  0.215  0.514  0.780  1.0
  O  O23  1  0.101  0.224  0.397  1.0
[/CIF]
.