The crystal structure described by LiFe2(BO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(5), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(3), one O(4), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(12), one O(7), and one O(9) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. There are four 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(8) 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(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(7), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one B(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one B(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   5.280
_cell_length_c   10.136
_cell_angle_alpha   91.371
_cell_angle_beta   90.043
_cell_angle_gamma   119.578
_symmetry_Int_Tables_number   1
_cell_volume   244.012
_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
  Li  Li0  1  0.331  0.349  0.844  1.0
  Li  Li1  1  0.665  0.661  0.122  1.0
  Fe  Fe2  1  0.323  0.979  0.621  1.0
  Fe  Fe3  1  0.993  0.679  0.873  1.0
  Fe  Fe4  1  0.003  0.327  0.121  1.0
  Fe  Fe5  1  0.668  0.012  0.368  1.0
  B  B6  1  0.668  0.006  0.871  1.0
  B  B7  1  0.991  0.326  0.624  1.0
  B  B8  1  0.998  0.667  0.368  1.0
  B  B9  1  0.333  0.998  0.121  1.0
  O  O10  1  0.728  0.108  0.567  1.0
  O  O11  1  0.925  0.260  0.905  1.0
  O  O12  1  0.425  0.023  0.821  1.0
  O  O13  1  0.014  0.591  0.660  1.0
  O  O14  1  0.353  0.265  0.109  1.0
  O  O15  1  0.218  0.273  0.647  1.0
  O  O16  1  0.772  0.719  0.346  1.0
  O  O17  1  0.645  0.737  0.887  1.0
  O  O18  1  0.978  0.403  0.332  1.0
  O  O19  1  0.576  0.977  0.167  1.0
  O  O20  1  0.077  0.740  0.085  1.0
  O  O21  1  0.264  0.886  0.424  1.0
[/CIF]
.
The crystal structure described by LiFe2(BO3)2 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(6), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid,  a cornercorner with one Fe(3)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(10), one O(11), one O(5), one O(7), and one O(8) atom to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Fe(3)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(12), one O(3), one O(4), and one O(6) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the second Fe site, Fe(2) is bonded to one O(11), one O(2), one O(3), one O(4), and one O(8) atom to form FeO5 trigonal bipyramids that share corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. In the third Fe site, Fe(3) is bonded to one O(10), one O(11), one O(2), one O(5), and one O(9) atom to form FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Fe(4)O5 trigonal bipyramid. In the fourth Fe site, Fe(4) is bonded to one O(1), one O(10), one O(12), one O(7), and one O(9) atom to form FeO5 trigonal bipyramids that share  an edgeedge with one Li(2)O5 trigonal bipyramid,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Fe(3)O5 trigonal bipyramid. There are four 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(8) 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(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(12), one O(7), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(5) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(2) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(2), one Fe(3), and one B(1) atom. In the third O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) atom. In the fourth O site, O(4) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(2), one Fe(3), and one B(4) atom. In the sixth O site, O(6) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(2), one Fe(4), and one B(3) atom. In the eighth O site, O(8) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Fe(2), and one B(1) atom. In the ninth O site, O(9) is bonded in a 3-coordinate geometry to one Fe(3), one Fe(4), and one B(3) atom. In the tenth O site, O(10) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(3), one Fe(4), and one B(4) atom. In the eleventh O site, O(11) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Fe(2), one Fe(3), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(4), and one B(3) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.245
_cell_length_b   5.280
_cell_length_c   10.136
_cell_angle_alpha   91.371
_cell_angle_beta   90.043
_cell_angle_gamma   119.578
_symmetry_Int_Tables_number   1
_cell_volume   244.012
_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
  Li  Li0  1  0.331  0.349  0.844  1.0
  Li  Li1  1  0.665  0.661  0.122  1.0
  Fe  Fe2  1  0.323  0.979  0.621  1.0
  Fe  Fe3  1  0.993  0.679  0.873  1.0
  Fe  Fe4  1  0.003  0.327  0.121  1.0
  Fe  Fe5  1  0.668  0.012  0.368  1.0
  B  B6  1  0.668  0.006  0.871  1.0
  B  B7  1  0.991  0.326  0.624  1.0
  B  B8  1  0.998  0.667  0.368  1.0
  B  B9  1  0.333  0.998  0.121  1.0
  O  O10  1  0.728  0.108  0.567  1.0
  O  O11  1  0.925  0.260  0.905  1.0
  O  O12  1  0.425  0.023  0.821  1.0
  O  O13  1  0.014  0.591  0.660  1.0
  O  O14  1  0.353  0.265  0.109  1.0
  O  O15  1  0.218  0.273  0.647  1.0
  O  O16  1  0.772  0.719  0.346  1.0
  O  O17  1  0.645  0.737  0.887  1.0
  O  O18  1  0.978  0.403  0.332  1.0
  O  O19  1  0.576  0.977  0.167  1.0
  O  O20  1  0.077  0.740  0.085  1.0
  O  O21  1  0.264  0.886  0.424  1.0
[/CIF]
.