The compound described by Li3Fe(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(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with three equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(3)Li4B trigonal bipyramids, and  an edgeedge with one O(2)Li2FeB trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Fe(1), and one B(1) atom to form distorted OLi2FeB trigonal pyramids that share corners with three equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(3)Li4B trigonal bipyramids,  an edgeedge with one O(1)Li2FeB tetrahedra, and  an edgeedge with one O(3)Li4B trigonal bipyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom to form distorted OLi4B trigonal bipyramids that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with three equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(2)Li2FeB trigonal pyramids,  an edgeedge with one O(3)Li4B trigonal bipyramid, and  an edgeedge with one O(2)Li2FeB trigonal pyramid. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(1), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with three equivalent O(1)Li2FeB tetrahedra, corners with three equivalent O(3)Li4B trigonal bipyramids, and corners with three equivalent O(2)Li2FeB trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.915
_cell_length_b   5.193
_cell_length_c   11.041
_cell_angle_alpha   62.986
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   455.378
_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  0.976  0.510  0.333  1.0
  Li  Li1  1  0.658  0.450  0.380  1.0
  Li  Li2  1  0.988  0.925  0.899  1.0
  Li  Li3  1  0.158  0.550  0.120  1.0
  Li  Li4  1  0.488  0.075  0.601  1.0
  Li  Li5  1  0.476  0.490  0.167  1.0
  Li  Li6  1  0.524  0.510  0.833  1.0
  Li  Li7  1  0.512  0.925  0.399  1.0
  Li  Li8  1  0.842  0.450  0.880  1.0
  Li  Li9  1  0.012  0.075  0.101  1.0
  Li  Li10  1  0.342  0.550  0.620  1.0
  Li  Li11  1  0.024  0.490  0.667  1.0
  Fe  Fe12  1  0.327  0.973  0.876  1.0
  Fe  Fe13  1  0.827  0.027  0.624  1.0
  Fe  Fe14  1  0.173  0.973  0.376  1.0
  Fe  Fe15  1  0.673  0.027  0.124  1.0
  B  B16  1  0.323  0.453  0.380  1.0
  B  B17  1  0.664  0.966  0.870  1.0
  B  B18  1  0.823  0.547  0.120  1.0
  B  B19  1  0.164  0.034  0.630  1.0
  B  B20  1  0.836  0.966  0.370  1.0
  B  B21  1  0.177  0.453  0.880  1.0
  B  B22  1  0.336  0.034  0.130  1.0
  B  B23  1  0.677  0.547  0.620  1.0
  O  O24  1  0.328  0.824  0.084  1.0
  O  O25  1  0.668  0.310  0.593  1.0
  O  O26  1  0.950  0.697  0.120  1.0
  O  O27  1  0.027  0.148  0.639  1.0
  O  O28  1  0.293  0.129  0.669  1.0
  O  O29  1  0.683  0.627  0.150  1.0
  O  O30  1  0.183  0.373  0.350  1.0
  O  O31  1  0.793  0.871  0.831  1.0
  O  O32  1  0.527  0.852  0.861  1.0
  O  O33  1  0.450  0.303  0.380  1.0
  O  O34  1  0.828  0.176  0.416  1.0
  O  O35  1  0.168  0.690  0.907  1.0
  O  O36  1  0.832  0.310  0.093  1.0
  O  O37  1  0.172  0.824  0.584  1.0
  O  O38  1  0.550  0.697  0.620  1.0
  O  O39  1  0.473  0.148  0.139  1.0
  O  O40  1  0.207  0.129  0.169  1.0
  O  O41  1  0.817  0.627  0.650  1.0
  O  O42  1  0.317  0.373  0.850  1.0
  O  O43  1  0.707  0.871  0.331  1.0
  O  O44  1  0.973  0.852  0.361  1.0
  O  O45  1  0.050  0.303  0.880  1.0
  O  O46  1  0.332  0.690  0.407  1.0
  O  O47  1  0.672  0.176  0.916  1.0
[/CIF]
.
The compound described by Li3Fe(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(3), one O(4), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form LiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(2), one O(4), one O(5), and two equivalent O(3) atoms. Fe(1) is bonded to one O(1), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra and edges with two equivalent Li(2)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(1), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with three equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(3)Li4B trigonal bipyramids, and  an edgeedge with one O(2)Li2FeB trigonal pyramid. In the second O site, O(2) is bonded to one Li(2), one Li(3), one Fe(1), and one B(1) atom to form distorted OLi2FeB trigonal pyramids that share corners with three equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(3)Li4B trigonal bipyramids,  an edgeedge with one O(1)Li2FeB tetrahedra, and  an edgeedge with one O(3)Li4B trigonal bipyramid. In the third O site, O(3) is bonded to one Li(1), one Li(2), two equivalent Li(3), and one B(1) atom to form distorted OLi4B trigonal bipyramids that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with three equivalent O(5)Li2FeB tetrahedra, corners with two equivalent O(2)Li2FeB trigonal pyramids,  an edgeedge with one O(3)Li4B trigonal bipyramid, and  an edgeedge with one O(2)Li2FeB trigonal pyramid. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Li(1), one Li(3), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Fe(1), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with three equivalent O(1)Li2FeB tetrahedra, corners with three equivalent O(3)Li4B trigonal bipyramids, and corners with three equivalent O(2)Li2FeB trigonal pyramids. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.915
_cell_length_b   5.193
_cell_length_c   11.041
_cell_angle_alpha   62.986
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   455.378
_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  0.976  0.510  0.333  1.0
  Li  Li1  1  0.658  0.450  0.380  1.0
  Li  Li2  1  0.988  0.925  0.899  1.0
  Li  Li3  1  0.158  0.550  0.120  1.0
  Li  Li4  1  0.488  0.075  0.601  1.0
  Li  Li5  1  0.476  0.490  0.167  1.0
  Li  Li6  1  0.524  0.510  0.833  1.0
  Li  Li7  1  0.512  0.925  0.399  1.0
  Li  Li8  1  0.842  0.450  0.880  1.0
  Li  Li9  1  0.012  0.075  0.101  1.0
  Li  Li10  1  0.342  0.550  0.620  1.0
  Li  Li11  1  0.024  0.490  0.667  1.0
  Fe  Fe12  1  0.327  0.973  0.876  1.0
  Fe  Fe13  1  0.827  0.027  0.624  1.0
  Fe  Fe14  1  0.173  0.973  0.376  1.0
  Fe  Fe15  1  0.673  0.027  0.124  1.0
  B  B16  1  0.323  0.453  0.380  1.0
  B  B17  1  0.664  0.966  0.870  1.0
  B  B18  1  0.823  0.547  0.120  1.0
  B  B19  1  0.164  0.034  0.630  1.0
  B  B20  1  0.836  0.966  0.370  1.0
  B  B21  1  0.177  0.453  0.880  1.0
  B  B22  1  0.336  0.034  0.130  1.0
  B  B23  1  0.677  0.547  0.620  1.0
  O  O24  1  0.328  0.824  0.084  1.0
  O  O25  1  0.668  0.310  0.593  1.0
  O  O26  1  0.950  0.697  0.120  1.0
  O  O27  1  0.027  0.148  0.639  1.0
  O  O28  1  0.293  0.129  0.669  1.0
  O  O29  1  0.683  0.627  0.150  1.0
  O  O30  1  0.183  0.373  0.350  1.0
  O  O31  1  0.793  0.871  0.831  1.0
  O  O32  1  0.527  0.852  0.861  1.0
  O  O33  1  0.450  0.303  0.380  1.0
  O  O34  1  0.828  0.176  0.416  1.0
  O  O35  1  0.168  0.690  0.907  1.0
  O  O36  1  0.832  0.310  0.093  1.0
  O  O37  1  0.172  0.824  0.584  1.0
  O  O38  1  0.550  0.697  0.620  1.0
  O  O39  1  0.473  0.148  0.139  1.0
  O  O40  1  0.207  0.129  0.169  1.0
  O  O41  1  0.817  0.627  0.650  1.0
  O  O42  1  0.317  0.373  0.850  1.0
  O  O43  1  0.707  0.871  0.331  1.0
  O  O44  1  0.973  0.852  0.361  1.0
  O  O45  1  0.050  0.303  0.880  1.0
  O  O46  1  0.332  0.690  0.407  1.0
  O  O47  1  0.672  0.176  0.916  1.0
[/CIF]
.