The material described by Li3BO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(3), and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom. is represented by the CIF card [CIF]
data_Li3BO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.124
_cell_length_b   3.225
_cell_length_c   8.247
_cell_angle_alpha   79.139
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.315
_cell_formula_units_Z   4
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  0.768  0.490  0.983  1.0
  Li  Li1  1  0.268  0.510  0.517  1.0
  Li  Li2  1  0.232  0.510  0.017  1.0
  Li  Li3  1  0.732  0.490  0.483  1.0
  Li  Li4  1  0.524  0.277  0.889  1.0
  Li  Li5  1  0.024  0.723  0.611  1.0
  Li  Li6  1  0.476  0.723  0.111  1.0
  Li  Li7  1  0.976  0.277  0.389  1.0
  Li  Li8  1  0.572  0.907  0.633  1.0
  Li  Li9  1  0.072  0.093  0.867  1.0
  Li  Li10  1  0.428  0.093  0.367  1.0
  Li  Li11  1  0.928  0.907  0.133  1.0
  B  B12  1  0.814  0.197  0.746  1.0
  B  B13  1  0.314  0.803  0.754  1.0
  B  B14  1  0.186  0.803  0.254  1.0
  B  B15  1  0.686  0.197  0.246  1.0
  O  O16  1  0.862  0.025  0.902  1.0
  O  O17  1  0.362  0.975  0.598  1.0
  O  O18  1  0.138  0.975  0.098  1.0
  O  O19  1  0.638  0.025  0.402  1.0
  O  O20  1  0.907  0.226  0.612  1.0
  O  O21  1  0.407  0.774  0.888  1.0
  O  O22  1  0.093  0.774  0.388  1.0
  O  O23  1  0.593  0.226  0.112  1.0
  O  O24  1  0.673  0.365  0.722  1.0
  O  O25  1  0.173  0.635  0.778  1.0
  O  O26  1  0.327  0.635  0.278  1.0
  O  O27  1  0.827  0.365  0.222  1.0
[/CIF]
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The material described by Li3BO3 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(2), one O(3), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded to one O(3) and three equivalent O(2) atoms to form a mixture of edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to two equivalent O(1) and two equivalent O(3) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), two equivalent Li(3), and one B(1) atom to form a mixture of distorted edge and corner-sharing OLi4B trigonal bipyramids. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(1), three equivalent Li(2), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom. is represented by the CIF card [CIF]
data_Li3BO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.124
_cell_length_b   3.225
_cell_length_c   8.247
_cell_angle_alpha   79.139
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   238.315
_cell_formula_units_Z   4
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  0.768  0.490  0.983  1.0
  Li  Li1  1  0.268  0.510  0.517  1.0
  Li  Li2  1  0.232  0.510  0.017  1.0
  Li  Li3  1  0.732  0.490  0.483  1.0
  Li  Li4  1  0.524  0.277  0.889  1.0
  Li  Li5  1  0.024  0.723  0.611  1.0
  Li  Li6  1  0.476  0.723  0.111  1.0
  Li  Li7  1  0.976  0.277  0.389  1.0
  Li  Li8  1  0.572  0.907  0.633  1.0
  Li  Li9  1  0.072  0.093  0.867  1.0
  Li  Li10  1  0.428  0.093  0.367  1.0
  Li  Li11  1  0.928  0.907  0.133  1.0
  B  B12  1  0.814  0.197  0.746  1.0
  B  B13  1  0.314  0.803  0.754  1.0
  B  B14  1  0.186  0.803  0.254  1.0
  B  B15  1  0.686  0.197  0.246  1.0
  O  O16  1  0.862  0.025  0.902  1.0
  O  O17  1  0.362  0.975  0.598  1.0
  O  O18  1  0.138  0.975  0.098  1.0
  O  O19  1  0.638  0.025  0.402  1.0
  O  O20  1  0.907  0.226  0.612  1.0
  O  O21  1  0.407  0.774  0.888  1.0
  O  O22  1  0.093  0.774  0.388  1.0
  O  O23  1  0.593  0.226  0.112  1.0
  O  O24  1  0.673  0.365  0.722  1.0
  O  O25  1  0.173  0.635  0.778  1.0
  O  O26  1  0.327  0.635  0.278  1.0
  O  O27  1  0.827  0.365  0.222  1.0
[/CIF]
.