The structure described by Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-69°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids and edges with two equivalent Li(1)O5 trigonal bipyramids. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeB trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeB tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.667
_cell_length_b   5.392
_cell_length_c   5.874
_cell_angle_alpha   62.072
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.559
_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  0.435  0.606  0.200  1.0
  Li  Li1  1  0.935  0.394  0.300  1.0
  Li  Li2  1  0.065  0.606  0.700  1.0
  Li  Li3  1  0.565  0.394  0.800  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  B  B6  1  0.261  0.122  0.130  1.0
  B  B7  1  0.761  0.878  0.370  1.0
  B  B8  1  0.239  0.122  0.630  1.0
  B  B9  1  0.739  0.878  0.870  1.0
  O  O10  1  0.108  0.274  0.086  1.0
  O  O11  1  0.422  0.223  0.158  1.0
  O  O12  1  0.740  0.114  0.403  1.0
  O  O13  1  0.239  0.886  0.097  1.0
  O  O14  1  0.922  0.777  0.342  1.0
  O  O15  1  0.608  0.726  0.414  1.0
  O  O16  1  0.392  0.274  0.586  1.0
  O  O17  1  0.078  0.223  0.658  1.0
  O  O18  1  0.760  0.114  0.903  1.0
  O  O19  1  0.261  0.886  0.597  1.0
  O  O20  1  0.578  0.777  0.842  1.0
  O  O21  1  0.892  0.726  0.914  1.0
[/CIF]
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The structure described by Li2Fe(BO3)2 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded to one O(3), two equivalent O(1), and two equivalent O(2) atoms to form distorted LiO5 trigonal bipyramids that share corners with three equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 28-69°. Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with six equivalent Li(1)O5 trigonal bipyramids and edges with two equivalent Li(1)O5 trigonal bipyramids. B(1) is bonded in a trigonal planar geometry to one O(1), one O(2), and one O(3) atom. There are three inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeB trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(1), one Fe(1), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2FeB tetrahedra. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one B(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li2Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.667
_cell_length_b   5.392
_cell_length_c   5.874
_cell_angle_alpha   62.072
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   214.559
_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  0.435  0.606  0.200  1.0
  Li  Li1  1  0.935  0.394  0.300  1.0
  Li  Li2  1  0.065  0.606  0.700  1.0
  Li  Li3  1  0.565  0.394  0.800  1.0
  Fe  Fe4  1  0.000  0.000  0.000  1.0
  Fe  Fe5  1  0.500  0.000  0.500  1.0
  B  B6  1  0.261  0.122  0.130  1.0
  B  B7  1  0.761  0.878  0.370  1.0
  B  B8  1  0.239  0.122  0.630  1.0
  B  B9  1  0.739  0.878  0.870  1.0
  O  O10  1  0.108  0.274  0.086  1.0
  O  O11  1  0.422  0.223  0.158  1.0
  O  O12  1  0.740  0.114  0.403  1.0
  O  O13  1  0.239  0.886  0.097  1.0
  O  O14  1  0.922  0.777  0.342  1.0
  O  O15  1  0.608  0.726  0.414  1.0
  O  O16  1  0.392  0.274  0.586  1.0
  O  O17  1  0.078  0.223  0.658  1.0
  O  O18  1  0.760  0.114  0.903  1.0
  O  O19  1  0.261  0.886  0.597  1.0
  O  O20  1  0.578  0.777  0.842  1.0
  O  O21  1  0.892  0.726  0.914  1.0
[/CIF]
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