The material structure 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 in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted corner-sharing FeO7 pentagonal bipyramids. 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. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(2) atom. is represented by the CIF file [CIF]
data_Li3Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.808
_cell_length_b   5.926
_cell_length_c   10.969
_cell_angle_alpha   62.842
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.579
_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  0.716  0.620  0.878  1.0
  Li  Li1  1  0.797  0.057  0.424  1.0
  Li  Li2  1  0.553  0.729  0.615  1.0
  Li  Li3  1  0.053  0.271  0.885  1.0
  Li  Li4  1  0.216  0.380  0.622  1.0
  Li  Li5  1  0.703  0.057  0.924  1.0
  Li  Li6  1  0.297  0.943  0.076  1.0
  Li  Li7  1  0.784  0.620  0.378  1.0
  Li  Li8  1  0.947  0.729  0.115  1.0
  Li  Li9  1  0.447  0.271  0.385  1.0
  Li  Li10  1  0.203  0.943  0.576  1.0
  Li  Li11  1  0.284  0.380  0.122  1.0
  Fe  Fe12  1  0.623  0.102  0.166  1.0
  Fe  Fe13  1  0.123  0.898  0.334  1.0
  Fe  Fe14  1  0.877  0.102  0.666  1.0
  Fe  Fe15  1  0.377  0.898  0.834  1.0
  B  B16  1  0.907  0.635  0.628  1.0
  B  B17  1  0.940  0.194  0.108  1.0
  B  B18  1  0.407  0.365  0.872  1.0
  B  B19  1  0.440  0.806  0.392  1.0
  B  B20  1  0.560  0.194  0.608  1.0
  B  B21  1  0.593  0.635  0.128  1.0
  B  B22  1  0.060  0.806  0.892  1.0
  B  B23  1  0.093  0.365  0.372  1.0
  O  O24  1  0.797  0.762  0.677  1.0
  O  O25  1  0.447  0.619  0.792  1.0
  O  O26  1  0.972  0.768  0.497  1.0
  O  O27  1  0.816  0.280  0.006  1.0
  O  O28  1  0.883  0.120  0.241  1.0
  O  O29  1  0.472  0.232  0.003  1.0
  O  O30  1  0.107  0.151  0.087  1.0
  O  O31  1  0.607  0.849  0.413  1.0
  O  O32  1  0.383  0.880  0.259  1.0
  O  O33  1  0.316  0.720  0.494  1.0
  O  O34  1  0.947  0.381  0.708  1.0
  O  O35  1  0.297  0.238  0.823  1.0
  O  O36  1  0.703  0.762  0.177  1.0
  O  O37  1  0.053  0.619  0.292  1.0
  O  O38  1  0.684  0.280  0.506  1.0
  O  O39  1  0.617  0.120  0.741  1.0
  O  O40  1  0.393  0.151  0.587  1.0
  O  O41  1  0.893  0.849  0.913  1.0
  O  O42  1  0.528  0.768  0.997  1.0
  O  O43  1  0.117  0.880  0.759  1.0
  O  O44  1  0.184  0.720  0.994  1.0
  O  O45  1  0.028  0.232  0.503  1.0
  O  O46  1  0.553  0.381  0.208  1.0
  O  O47  1  0.203  0.238  0.323  1.0
[/CIF]
.
The material structure 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 in a 5-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(6) atom. In the second Li site, Li(2) is bonded in a 6-coordinate geometry to one O(1), one O(4), one O(5), one O(6), and two equivalent O(3) atoms. In the third Li site, Li(3) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(4), and one O(6) atom. Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(6), and two equivalent O(5) atoms to form distorted corner-sharing FeO7 pentagonal bipyramids. 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. There are six inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal pyramidal geometry to one Li(1), one Li(3), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), two equivalent Li(2), one Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one B(2) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one B(2) atom. is represented by the CIF file [CIF]
data_Li3Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.808
_cell_length_b   5.926
_cell_length_c   10.969
_cell_angle_alpha   62.842
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   451.579
_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  0.716  0.620  0.878  1.0
  Li  Li1  1  0.797  0.057  0.424  1.0
  Li  Li2  1  0.553  0.729  0.615  1.0
  Li  Li3  1  0.053  0.271  0.885  1.0
  Li  Li4  1  0.216  0.380  0.622  1.0
  Li  Li5  1  0.703  0.057  0.924  1.0
  Li  Li6  1  0.297  0.943  0.076  1.0
  Li  Li7  1  0.784  0.620  0.378  1.0
  Li  Li8  1  0.947  0.729  0.115  1.0
  Li  Li9  1  0.447  0.271  0.385  1.0
  Li  Li10  1  0.203  0.943  0.576  1.0
  Li  Li11  1  0.284  0.380  0.122  1.0
  Fe  Fe12  1  0.623  0.102  0.166  1.0
  Fe  Fe13  1  0.123  0.898  0.334  1.0
  Fe  Fe14  1  0.877  0.102  0.666  1.0
  Fe  Fe15  1  0.377  0.898  0.834  1.0
  B  B16  1  0.907  0.635  0.628  1.0
  B  B17  1  0.940  0.194  0.108  1.0
  B  B18  1  0.407  0.365  0.872  1.0
  B  B19  1  0.440  0.806  0.392  1.0
  B  B20  1  0.560  0.194  0.608  1.0
  B  B21  1  0.593  0.635  0.128  1.0
  B  B22  1  0.060  0.806  0.892  1.0
  B  B23  1  0.093  0.365  0.372  1.0
  O  O24  1  0.797  0.762  0.677  1.0
  O  O25  1  0.447  0.619  0.792  1.0
  O  O26  1  0.972  0.768  0.497  1.0
  O  O27  1  0.816  0.280  0.006  1.0
  O  O28  1  0.883  0.120  0.241  1.0
  O  O29  1  0.472  0.232  0.003  1.0
  O  O30  1  0.107  0.151  0.087  1.0
  O  O31  1  0.607  0.849  0.413  1.0
  O  O32  1  0.383  0.880  0.259  1.0
  O  O33  1  0.316  0.720  0.494  1.0
  O  O34  1  0.947  0.381  0.708  1.0
  O  O35  1  0.297  0.238  0.823  1.0
  O  O36  1  0.703  0.762  0.177  1.0
  O  O37  1  0.053  0.619  0.292  1.0
  O  O38  1  0.684  0.280  0.506  1.0
  O  O39  1  0.617  0.120  0.741  1.0
  O  O40  1  0.393  0.151  0.587  1.0
  O  O41  1  0.893  0.849  0.913  1.0
  O  O42  1  0.528  0.768  0.997  1.0
  O  O43  1  0.117  0.880  0.759  1.0
  O  O44  1  0.184  0.720  0.994  1.0
  O  O45  1  0.028  0.232  0.503  1.0
  O  O46  1  0.553  0.381  0.208  1.0
  O  O47  1  0.203  0.238  0.323  1.0
[/CIF]
.