The compound described by Na4Li5(BO3)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form a mixture of 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(5) and two equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), one Li(2), one Li(3), two equivalent Li(1), and one B(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Li(2), two equivalent Li(3), and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), one Li(1), one Li(2), and one B(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one Li(3), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(1), two equivalent Li(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Li5(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.299
_cell_length_b   7.299
_cell_length_c   9.874
_cell_angle_alpha   75.100
_cell_angle_beta   75.100
_cell_angle_gamma   61.094
_symmetry_Int_Tables_number   1
_cell_volume   439.474
_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
  Na  Na0  1  0.367  0.879  0.484  1.0
  Na  Na1  1  0.334  0.223  0.787  1.0
  Na  Na2  1  0.777  0.666  0.713  1.0
  Na  Na3  1  0.121  0.633  0.016  1.0
  Na  Na4  1  0.223  0.334  0.287  1.0
  Na  Na5  1  0.666  0.777  0.213  1.0
  Na  Na6  1  0.879  0.367  0.984  1.0
  Na  Na7  1  0.633  0.121  0.516  1.0
  Li  Li8  1  0.077  0.013  0.861  1.0
  Li  Li9  1  0.723  0.277  0.750  1.0
  Li  Li10  1  0.482  0.705  0.988  1.0
  Li  Li11  1  0.987  0.923  0.639  1.0
  Li  Li12  1  0.295  0.518  0.512  1.0
  Li  Li13  1  0.277  0.723  0.250  1.0
  Li  Li14  1  0.013  0.077  0.361  1.0
  Li  Li15  1  0.705  0.482  0.488  1.0
  Li  Li16  1  0.518  0.295  0.012  1.0
  Li  Li17  1  0.923  0.987  0.139  1.0
  B  B18  1  0.396  0.604  0.750  1.0
  B  B19  1  0.604  0.396  0.250  1.0
  B  B20  1  0.084  0.251  0.597  1.0
  B  B21  1  0.251  0.084  0.097  1.0
  B  B22  1  0.749  0.916  0.903  1.0
  B  B23  1  0.916  0.749  0.403  1.0
  O  O24  1  0.032  0.792  0.475  1.0
  O  O25  1  0.208  0.968  0.025  1.0
  O  O26  1  0.522  0.533  0.855  1.0
  O  O27  1  0.291  0.001  0.237  1.0
  O  O28  1  0.968  0.208  0.525  1.0
  O  O29  1  0.001  0.291  0.737  1.0
  O  O30  1  0.724  0.751  0.470  1.0
  O  O31  1  0.249  0.276  0.030  1.0
  O  O32  1  0.210  0.790  0.750  1.0
  O  O33  1  0.467  0.478  0.645  1.0
  O  O34  1  0.792  0.032  0.975  1.0
  O  O35  1  0.533  0.522  0.355  1.0
  O  O36  1  0.478  0.467  0.145  1.0
  O  O37  1  0.790  0.210  0.250  1.0
  O  O38  1  0.709  0.999  0.763  1.0
  O  O39  1  0.999  0.709  0.263  1.0
  O  O40  1  0.751  0.724  0.970  1.0
  O  O41  1  0.276  0.249  0.530  1.0
[/CIF]
.
The compound described by Na4Li5(BO3)3 crystallizes in the monoclinic C2/c space group. There are two inequivalent Na sites. In the first Na site, Na(1) is bonded in a 8-coordinate geometry to one O(3), one O(5), two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms. In the second Na site, Na(2) is bonded in a 6-coordinate geometry to one O(1), one O(2), two equivalent O(3), and two equivalent O(4) atoms. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(5), and two equivalent O(1) atoms to form a mixture of corner and edge-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded to one O(1), one O(4), and two equivalent O(2) atoms to form a mixture of 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(5) and two equivalent O(2) atoms. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(3), and one O(4) atom. There are five inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Na(2), two equivalent Na(1), one Li(2), one Li(3), two equivalent Li(1), and one B(2) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Na(2), two equivalent Na(1), one Li(2), two equivalent Li(3), and one B(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Na(1), two equivalent Na(2), one Li(1), one Li(2), and one B(2) atom. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to two equivalent Na(1), two equivalent Na(2), one Li(3), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to two equivalent Na(1), two equivalent Li(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Na4Li5(BO3)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.299
_cell_length_b   7.299
_cell_length_c   9.874
_cell_angle_alpha   75.100
_cell_angle_beta   75.100
_cell_angle_gamma   61.094
_symmetry_Int_Tables_number   1
_cell_volume   439.474
_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
  Na  Na0  1  0.367  0.879  0.484  1.0
  Na  Na1  1  0.334  0.223  0.787  1.0
  Na  Na2  1  0.777  0.666  0.713  1.0
  Na  Na3  1  0.121  0.633  0.016  1.0
  Na  Na4  1  0.223  0.334  0.287  1.0
  Na  Na5  1  0.666  0.777  0.213  1.0
  Na  Na6  1  0.879  0.367  0.984  1.0
  Na  Na7  1  0.633  0.121  0.516  1.0
  Li  Li8  1  0.077  0.013  0.861  1.0
  Li  Li9  1  0.723  0.277  0.750  1.0
  Li  Li10  1  0.482  0.705  0.988  1.0
  Li  Li11  1  0.987  0.923  0.639  1.0
  Li  Li12  1  0.295  0.518  0.512  1.0
  Li  Li13  1  0.277  0.723  0.250  1.0
  Li  Li14  1  0.013  0.077  0.361  1.0
  Li  Li15  1  0.705  0.482  0.488  1.0
  Li  Li16  1  0.518  0.295  0.012  1.0
  Li  Li17  1  0.923  0.987  0.139  1.0
  B  B18  1  0.396  0.604  0.750  1.0
  B  B19  1  0.604  0.396  0.250  1.0
  B  B20  1  0.084  0.251  0.597  1.0
  B  B21  1  0.251  0.084  0.097  1.0
  B  B22  1  0.749  0.916  0.903  1.0
  B  B23  1  0.916  0.749  0.403  1.0
  O  O24  1  0.032  0.792  0.475  1.0
  O  O25  1  0.208  0.968  0.025  1.0
  O  O26  1  0.522  0.533  0.855  1.0
  O  O27  1  0.291  0.001  0.237  1.0
  O  O28  1  0.968  0.208  0.525  1.0
  O  O29  1  0.001  0.291  0.737  1.0
  O  O30  1  0.724  0.751  0.470  1.0
  O  O31  1  0.249  0.276  0.030  1.0
  O  O32  1  0.210  0.790  0.750  1.0
  O  O33  1  0.467  0.478  0.645  1.0
  O  O34  1  0.792  0.032  0.975  1.0
  O  O35  1  0.533  0.522  0.355  1.0
  O  O36  1  0.478  0.467  0.145  1.0
  O  O37  1  0.790  0.210  0.250  1.0
  O  O38  1  0.709  0.999  0.763  1.0
  O  O39  1  0.999  0.709  0.263  1.0
  O  O40  1  0.751  0.724  0.970  1.0
  O  O41  1  0.276  0.249  0.530  1.0
[/CIF]
.