The material described by LiFe2(BO3)2 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(3), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(4), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(4)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(12), one O(8), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and edges with two equivalent Fe(3)O5 trigonal bipyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(3), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one B(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(4), and one B(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Fe(1), and one B(4) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(3) atom. is represented by the CIF file [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.042
_cell_length_b   5.285
_cell_length_c   11.204
_cell_angle_alpha   64.092
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.579
_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  0.256  0.442  0.909  1.0
  Li  Li1  1  0.744  0.442  0.409  1.0
  Li  Li2  1  0.761  0.005  0.152  1.0
  Li  Li3  1  0.239  0.005  0.652  1.0
  Fe  Fe4  1  0.417  0.967  0.882  1.0
  Fe  Fe5  1  0.421  0.534  0.628  1.0
  Fe  Fe6  1  0.579  0.534  0.128  1.0
  Fe  Fe7  1  0.583  0.967  0.382  1.0
  Fe  Fe8  1  0.901  0.029  0.637  1.0
  Fe  Fe9  1  0.088  0.458  0.374  1.0
  Fe  Fe10  1  0.912  0.458  0.874  1.0
  Fe  Fe11  1  0.099  0.029  0.137  1.0
  B  B12  1  0.416  0.462  0.378  1.0
  B  B13  1  0.574  0.054  0.622  1.0
  B  B14  1  0.426  0.054  0.122  1.0
  B  B15  1  0.584  0.462  0.878  1.0
  B  B16  1  0.913  0.526  0.133  1.0
  B  B17  1  0.921  0.953  0.377  1.0
  B  B18  1  0.079  0.953  0.877  1.0
  B  B19  1  0.087  0.526  0.633  1.0
  O  O20  1  0.284  0.339  0.377  1.0
  O  O21  1  0.436  0.829  0.091  1.0
  O  O22  1  0.297  0.199  0.103  1.0
  O  O23  1  0.443  0.133  0.665  1.0
  O  O24  1  0.546  0.392  0.330  1.0
  O  O25  1  0.454  0.392  0.830  1.0
  O  O26  1  0.430  0.651  0.432  1.0
  O  O27  1  0.570  0.651  0.932  1.0
  O  O28  1  0.703  0.199  0.603  1.0
  O  O29  1  0.564  0.829  0.591  1.0
  O  O30  1  0.557  0.133  0.165  1.0
  O  O31  1  0.778  0.644  0.141  1.0
  O  O32  1  0.716  0.339  0.877  1.0
  O  O33  1  0.949  0.844  0.851  1.0
  O  O34  1  0.926  0.177  0.413  1.0
  O  O35  1  0.786  0.847  0.362  1.0
  O  O36  1  0.919  0.317  0.087  1.0
  O  O37  1  0.081  0.317  0.587  1.0
  O  O38  1  0.039  0.614  0.175  1.0
  O  O39  1  0.961  0.614  0.675  1.0
  O  O40  1  0.051  0.844  0.351  1.0
  O  O41  1  0.214  0.847  0.862  1.0
  O  O42  1  0.074  0.177  0.913  1.0
  O  O43  1  0.222  0.644  0.641  1.0
[/CIF]
.
The material described by LiFe2(BO3)2 crystallizes in the monoclinic Pc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(10), one O(3), one O(5), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(2)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  a cornercorner with one Li(2)O4 trigonal pyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(4), and one O(7) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Fe(3)O5 trigonal bipyramid,  a cornercorner with one Fe(4)O5 trigonal bipyramid, corners with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(2), one O(4), one O(5), and one O(6) atom to form FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 tetrahedra, edges with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(2), one O(4), one O(5), one O(6), and one O(7) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(3), one O(8), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(4)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(11), one O(12), one O(8), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, and edges with two equivalent Fe(3)O5 trigonal bipyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(5), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(4) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(7) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 120 degrees geometry to one Fe(4) and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal non-coplanar geometry to one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(3), and one B(2) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the sixth O site, O(6) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one B(3) atom. In the eighth O site, O(8) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(4) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(1), one Fe(3), one Fe(4), and one B(4) atom. In the tenth O site, O(10) is bonded to one Li(1), one Li(2), one Fe(1), and one B(4) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Fe(3), one Fe(4), and one B(3) atom. In the twelfth O site, O(12) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(3) atom. is represented by the CIF file [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.042
_cell_length_b   5.285
_cell_length_c   11.204
_cell_angle_alpha   64.092
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   481.579
_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  0.256  0.442  0.909  1.0
  Li  Li1  1  0.744  0.442  0.409  1.0
  Li  Li2  1  0.761  0.005  0.152  1.0
  Li  Li3  1  0.239  0.005  0.652  1.0
  Fe  Fe4  1  0.417  0.967  0.882  1.0
  Fe  Fe5  1  0.421  0.534  0.628  1.0
  Fe  Fe6  1  0.579  0.534  0.128  1.0
  Fe  Fe7  1  0.583  0.967  0.382  1.0
  Fe  Fe8  1  0.901  0.029  0.637  1.0
  Fe  Fe9  1  0.088  0.458  0.374  1.0
  Fe  Fe10  1  0.912  0.458  0.874  1.0
  Fe  Fe11  1  0.099  0.029  0.137  1.0
  B  B12  1  0.416  0.462  0.378  1.0
  B  B13  1  0.574  0.054  0.622  1.0
  B  B14  1  0.426  0.054  0.122  1.0
  B  B15  1  0.584  0.462  0.878  1.0
  B  B16  1  0.913  0.526  0.133  1.0
  B  B17  1  0.921  0.953  0.377  1.0
  B  B18  1  0.079  0.953  0.877  1.0
  B  B19  1  0.087  0.526  0.633  1.0
  O  O20  1  0.284  0.339  0.377  1.0
  O  O21  1  0.436  0.829  0.091  1.0
  O  O22  1  0.297  0.199  0.103  1.0
  O  O23  1  0.443  0.133  0.665  1.0
  O  O24  1  0.546  0.392  0.330  1.0
  O  O25  1  0.454  0.392  0.830  1.0
  O  O26  1  0.430  0.651  0.432  1.0
  O  O27  1  0.570  0.651  0.932  1.0
  O  O28  1  0.703  0.199  0.603  1.0
  O  O29  1  0.564  0.829  0.591  1.0
  O  O30  1  0.557  0.133  0.165  1.0
  O  O31  1  0.778  0.644  0.141  1.0
  O  O32  1  0.716  0.339  0.877  1.0
  O  O33  1  0.949  0.844  0.851  1.0
  O  O34  1  0.926  0.177  0.413  1.0
  O  O35  1  0.786  0.847  0.362  1.0
  O  O36  1  0.919  0.317  0.087  1.0
  O  O37  1  0.081  0.317  0.587  1.0
  O  O38  1  0.039  0.614  0.175  1.0
  O  O39  1  0.961  0.614  0.675  1.0
  O  O40  1  0.051  0.844  0.351  1.0
  O  O41  1  0.214  0.847  0.862  1.0
  O  O42  1  0.074  0.177  0.913  1.0
  O  O43  1  0.222  0.644  0.641  1.0
[/CIF]
.