The material described by Li3Sn(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form a mixture of corner and edge-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing LiO4 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(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. Sn(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one B(2), and one Sn(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(1), and one Sn(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(1), and one Sn(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one B(1), and one Sn(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one B(2), and two equivalent Sn(1) atoms. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one B(2), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Li3Sn(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.455
_cell_length_b   8.849
_cell_length_c   10.106
_cell_angle_alpha   63.140
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   515.022
_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  0.244  0.394  0.979  1.0
  Li  Li1  1  0.938  0.291  0.169  1.0
  Li  Li2  1  0.744  0.606  0.521  1.0
  Li  Li3  1  0.722  0.159  0.044  1.0
  Li  Li4  1  0.562  0.291  0.669  1.0
  Li  Li5  1  0.222  0.841  0.456  1.0
  Li  Li6  1  0.778  0.159  0.544  1.0
  Li  Li7  1  0.438  0.709  0.331  1.0
  Li  Li8  1  0.278  0.841  0.956  1.0
  Li  Li9  1  0.256  0.394  0.479  1.0
  Li  Li10  1  0.062  0.709  0.831  1.0
  Li  Li11  1  0.756  0.606  0.021  1.0
  Sn  Sn12  1  0.468  0.191  0.300  1.0
  Sn  Sn13  1  0.032  0.191  0.800  1.0
  Sn  Sn14  1  0.968  0.809  0.200  1.0
  Sn  Sn15  1  0.532  0.809  0.700  1.0
  B  B16  1  0.336  0.540  0.678  1.0
  B  B17  1  0.836  0.460  0.822  1.0
  B  B18  1  0.827  0.948  0.388  1.0
  B  B19  1  0.327  0.052  0.112  1.0
  B  B20  1  0.673  0.948  0.888  1.0
  B  B21  1  0.173  0.052  0.612  1.0
  B  B22  1  0.164  0.540  0.178  1.0
  B  B23  1  0.664  0.460  0.322  1.0
  O  O24  1  0.787  0.618  0.814  1.0
  O  O25  1  0.294  0.587  0.789  1.0
  O  O26  1  0.441  0.658  0.553  1.0
  O  O27  1  0.941  0.342  0.947  1.0
  O  O28  1  0.794  0.413  0.711  1.0
  O  O29  1  0.708  0.990  0.482  1.0
  O  O30  1  0.432  0.205  0.061  1.0
  O  O31  1  0.287  0.382  0.686  1.0
  O  O32  1  0.830  0.059  0.239  1.0
  O  O33  1  0.330  0.941  0.261  1.0
  O  O34  1  0.932  0.795  0.439  1.0
  O  O35  1  0.208  0.010  0.018  1.0
  O  O36  1  0.792  0.990  0.982  1.0
  O  O37  1  0.068  0.205  0.561  1.0
  O  O38  1  0.670  0.059  0.739  1.0
  O  O39  1  0.170  0.941  0.761  1.0
  O  O40  1  0.713  0.618  0.314  1.0
  O  O41  1  0.568  0.795  0.939  1.0
  O  O42  1  0.292  0.010  0.518  1.0
  O  O43  1  0.206  0.587  0.289  1.0
  O  O44  1  0.059  0.658  0.053  1.0
  O  O45  1  0.559  0.342  0.447  1.0
  O  O46  1  0.706  0.413  0.211  1.0
  O  O47  1  0.213  0.382  0.186  1.0
[/CIF]
.
The material described by Li3Sn(BO3)2 crystallizes in the monoclinic P2_1/c space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form a mixture of distorted corner and edge-sharing LiO4 trigonal pyramids. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form a mixture of corner and edge-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to one O(3), one O(4), one O(5), and one O(6) atom to form a mixture of distorted corner and edge-sharing LiO4 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(3) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. Sn(1) is bonded in a 7-coordinate geometry to one O(1), one O(2), one O(3), one O(5), one O(6), and two equivalent O(4) atoms. There are six inequivalent O sites. In the first O site, O(6) is bonded in a 3-coordinate geometry to one Li(2), one Li(3), one B(2), and one Sn(1) atom. In the second O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(1), and one Sn(1) atom. In the third O site, O(2) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one B(1), and one Sn(1) atom. In the fourth O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one B(1), and one Sn(1) atom. In the fifth O site, O(4) is bonded in a 4-coordinate geometry to one Li(3), one B(2), and two equivalent Sn(1) atoms. In the sixth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), one Li(3), one B(2), and one Sn(1) atom. is represented by the CIF card [CIF]
data_Li3Sn(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.455
_cell_length_b   8.849
_cell_length_c   10.106
_cell_angle_alpha   63.140
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   515.022
_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  0.244  0.394  0.979  1.0
  Li  Li1  1  0.938  0.291  0.169  1.0
  Li  Li2  1  0.744  0.606  0.521  1.0
  Li  Li3  1  0.722  0.159  0.044  1.0
  Li  Li4  1  0.562  0.291  0.669  1.0
  Li  Li5  1  0.222  0.841  0.456  1.0
  Li  Li6  1  0.778  0.159  0.544  1.0
  Li  Li7  1  0.438  0.709  0.331  1.0
  Li  Li8  1  0.278  0.841  0.956  1.0
  Li  Li9  1  0.256  0.394  0.479  1.0
  Li  Li10  1  0.062  0.709  0.831  1.0
  Li  Li11  1  0.756  0.606  0.021  1.0
  Sn  Sn12  1  0.468  0.191  0.300  1.0
  Sn  Sn13  1  0.032  0.191  0.800  1.0
  Sn  Sn14  1  0.968  0.809  0.200  1.0
  Sn  Sn15  1  0.532  0.809  0.700  1.0
  B  B16  1  0.336  0.540  0.678  1.0
  B  B17  1  0.836  0.460  0.822  1.0
  B  B18  1  0.827  0.948  0.388  1.0
  B  B19  1  0.327  0.052  0.112  1.0
  B  B20  1  0.673  0.948  0.888  1.0
  B  B21  1  0.173  0.052  0.612  1.0
  B  B22  1  0.164  0.540  0.178  1.0
  B  B23  1  0.664  0.460  0.322  1.0
  O  O24  1  0.787  0.618  0.814  1.0
  O  O25  1  0.294  0.587  0.789  1.0
  O  O26  1  0.441  0.658  0.553  1.0
  O  O27  1  0.941  0.342  0.947  1.0
  O  O28  1  0.794  0.413  0.711  1.0
  O  O29  1  0.708  0.990  0.482  1.0
  O  O30  1  0.432  0.205  0.061  1.0
  O  O31  1  0.287  0.382  0.686  1.0
  O  O32  1  0.830  0.059  0.239  1.0
  O  O33  1  0.330  0.941  0.261  1.0
  O  O34  1  0.932  0.795  0.439  1.0
  O  O35  1  0.208  0.010  0.018  1.0
  O  O36  1  0.792  0.990  0.982  1.0
  O  O37  1  0.068  0.205  0.561  1.0
  O  O38  1  0.670  0.059  0.739  1.0
  O  O39  1  0.170  0.941  0.761  1.0
  O  O40  1  0.713  0.618  0.314  1.0
  O  O41  1  0.568  0.795  0.939  1.0
  O  O42  1  0.292  0.010  0.518  1.0
  O  O43  1  0.206  0.587  0.289  1.0
  O  O44  1  0.059  0.658  0.053  1.0
  O  O45  1  0.559  0.342  0.447  1.0
  O  O46  1  0.706  0.413  0.211  1.0
  O  O47  1  0.213  0.382  0.186  1.0
[/CIF]
.