The crystal structure described by Li3AlB2O6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  an edgeedge with one Al(1)O4 tetrahedra. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. Al(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form AlO4 tetrahedra that share  an edgeedge with one Li(2)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(2), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one B(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Al(1), and one B(2) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Al(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2AlB trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi3B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Li3Al(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.254
_cell_length_b   6.819
_cell_length_c   8.140
_cell_angle_alpha   108.322
_cell_angle_beta   92.438
_cell_angle_gamma   89.363
_symmetry_Int_Tables_number   1
_cell_volume   276.626
_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  0.969  0.713  0.218  1.0
  Li  Li1  1  0.248  0.387  0.254  1.0
  Li  Li2  1  0.308  0.593  0.615  1.0
  Li  Li3  1  0.031  0.287  0.782  1.0
  Li  Li4  1  0.692  0.407  0.385  1.0
  Li  Li5  1  0.752  0.613  0.746  1.0
  Al  Al6  1  0.423  0.004  0.229  1.0
  Al  Al7  1  0.577  0.996  0.771  1.0
  B  B8  1  0.586  0.774  0.431  1.0
  B  B9  1  0.414  0.226  0.569  1.0
  B  B10  1  0.761  0.263  0.082  1.0
  B  B11  1  0.239  0.737  0.918  1.0
  O  O12  1  0.270  0.175  0.411  1.0
  O  O13  1  0.605  0.367  0.602  1.0
  O  O14  1  0.395  0.633  0.398  1.0
  O  O15  1  0.730  0.825  0.589  1.0
  O  O16  1  0.806  0.165  0.909  1.0
  O  O17  1  0.546  0.198  0.152  1.0
  O  O18  1  0.906  0.419  0.189  1.0
  O  O19  1  0.094  0.581  0.811  1.0
  O  O20  1  0.658  0.867  0.308  1.0
  O  O21  1  0.342  0.133  0.692  1.0
  O  O22  1  0.194  0.835  0.091  1.0
  O  O23  1  0.454  0.802  0.848  1.0
[/CIF]
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The crystal structure described by Li3AlB2O6 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a trigonal planar geometry to one O(3), one O(5), and one O(6) atom. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(4), and one O(5) atom to form distorted LiO4 tetrahedra that share  an edgeedge with one Al(1)O4 tetrahedra. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(4), one O(5), and two equivalent O(2) atoms. Al(1) is bonded to one O(1), one O(3), one O(4), and one O(6) atom to form AlO4 tetrahedra that share  an edgeedge with one Li(2)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(2), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(3), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 3-coordinate geometry to one Li(2), one Al(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Li(3), and one B(1) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(1), one Al(1), and one B(2) atom. In the fourth O site, O(4) is bonded to one Li(2), one Li(3), one Al(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2AlB trigonal pyramids. In the fifth O site, O(5) is bonded to one Li(1), one Li(2), one Li(3), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi3B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Li(1), one Al(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Li3Al(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.254
_cell_length_b   6.819
_cell_length_c   8.140
_cell_angle_alpha   108.322
_cell_angle_beta   92.438
_cell_angle_gamma   89.363
_symmetry_Int_Tables_number   1
_cell_volume   276.626
_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  0.969  0.713  0.218  1.0
  Li  Li1  1  0.248  0.387  0.254  1.0
  Li  Li2  1  0.308  0.593  0.615  1.0
  Li  Li3  1  0.031  0.287  0.782  1.0
  Li  Li4  1  0.692  0.407  0.385  1.0
  Li  Li5  1  0.752  0.613  0.746  1.0
  Al  Al6  1  0.423  0.004  0.229  1.0
  Al  Al7  1  0.577  0.996  0.771  1.0
  B  B8  1  0.586  0.774  0.431  1.0
  B  B9  1  0.414  0.226  0.569  1.0
  B  B10  1  0.761  0.263  0.082  1.0
  B  B11  1  0.239  0.737  0.918  1.0
  O  O12  1  0.270  0.175  0.411  1.0
  O  O13  1  0.605  0.367  0.602  1.0
  O  O14  1  0.395  0.633  0.398  1.0
  O  O15  1  0.730  0.825  0.589  1.0
  O  O16  1  0.806  0.165  0.909  1.0
  O  O17  1  0.546  0.198  0.152  1.0
  O  O18  1  0.906  0.419  0.189  1.0
  O  O19  1  0.094  0.581  0.811  1.0
  O  O20  1  0.658  0.867  0.308  1.0
  O  O21  1  0.342  0.133  0.692  1.0
  O  O22  1  0.194  0.835  0.091  1.0
  O  O23  1  0.454  0.802  0.848  1.0
[/CIF]
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