The material described by LiFe2(BO3)2 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form FeO5 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(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), 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 Fe(1)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(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. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(1) atom. is represented by the CIF file [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.197
_cell_length_b   5.197
_cell_length_c   9.776
_cell_angle_alpha   90.790
_cell_angle_beta   90.790
_cell_angle_gamma   120.268
_symmetry_Int_Tables_number   1
_cell_volume   227.964
_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  0.842  0.864  0.165  1.0
  Li  Li1  1  0.864  0.842  0.665  1.0
  Fe  Fe2  1  0.484  0.816  0.877  1.0
  Fe  Fe3  1  0.816  0.484  0.377  1.0
  Fe  Fe4  1  0.190  0.504  0.633  1.0
  Fe  Fe5  1  0.504  0.190  0.133  1.0
  B  B6  1  0.821  0.487  0.876  1.0
  B  B7  1  0.487  0.821  0.376  1.0
  B  B8  1  0.509  0.174  0.628  1.0
  B  B9  1  0.174  0.509  0.128  1.0
  O  O10  1  0.731  0.793  0.359  1.0
  O  O11  1  0.927  0.531  0.164  1.0
  O  O12  1  0.531  0.927  0.664  1.0
  O  O13  1  0.431  0.767  0.090  1.0
  O  O14  1  0.767  0.431  0.590  1.0
  O  O15  1  0.166  0.245  0.132  1.0
  O  O16  1  0.793  0.731  0.859  1.0
  O  O17  1  0.227  0.598  0.428  1.0
  O  O18  1  0.598  0.227  0.928  1.0
  O  O19  1  0.501  0.082  0.334  1.0
  O  O20  1  0.082  0.501  0.834  1.0
  O  O21  1  0.245  0.166  0.632  1.0
[/CIF]
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The material described by LiFe2(BO3)2 crystallizes in the monoclinic Cc space group. Li(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(5), and one O(6) atom to form FeO5 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(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), 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 Fe(1)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(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. There are six inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded in a distorted tetrahedral geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Fe(1), one Fe(2), and one B(1) atom. is represented by the CIF file [CIF]
data_LiFe2(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.197
_cell_length_b   5.197
_cell_length_c   9.776
_cell_angle_alpha   90.790
_cell_angle_beta   90.790
_cell_angle_gamma   120.268
_symmetry_Int_Tables_number   1
_cell_volume   227.964
_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  0.842  0.864  0.165  1.0
  Li  Li1  1  0.864  0.842  0.665  1.0
  Fe  Fe2  1  0.484  0.816  0.877  1.0
  Fe  Fe3  1  0.816  0.484  0.377  1.0
  Fe  Fe4  1  0.190  0.504  0.633  1.0
  Fe  Fe5  1  0.504  0.190  0.133  1.0
  B  B6  1  0.821  0.487  0.876  1.0
  B  B7  1  0.487  0.821  0.376  1.0
  B  B8  1  0.509  0.174  0.628  1.0
  B  B9  1  0.174  0.509  0.128  1.0
  O  O10  1  0.731  0.793  0.359  1.0
  O  O11  1  0.927  0.531  0.164  1.0
  O  O12  1  0.531  0.927  0.664  1.0
  O  O13  1  0.431  0.767  0.090  1.0
  O  O14  1  0.767  0.431  0.590  1.0
  O  O15  1  0.166  0.245  0.132  1.0
  O  O16  1  0.793  0.731  0.859  1.0
  O  O17  1  0.227  0.598  0.428  1.0
  O  O18  1  0.598  0.227  0.928  1.0
  O  O19  1  0.501  0.082  0.334  1.0
  O  O20  1  0.082  0.501  0.834  1.0
  O  O21  1  0.245  0.166  0.632  1.0
[/CIF]
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