The structure described by Li3Fe(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(5) and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal pyramidal geometry to one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. 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(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), 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 distorted trigonal planar 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 trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), 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(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), two equivalent 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   5.224
_cell_length_b   6.884
_cell_length_c   7.875
_cell_angle_alpha   108.046
_cell_angle_beta   96.579
_cell_angle_gamma   88.385
_symmetry_Int_Tables_number   1
_cell_volume   267.446
_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  0.990  0.741  0.267  1.0
  Li  Li1  1  0.699  0.439  0.411  1.0
  Li  Li2  1  0.764  0.599  0.782  1.0
  Li  Li3  1  0.236  0.401  0.218  1.0
  Li  Li4  1  0.301  0.561  0.589  1.0
  Li  Li5  1  0.010  0.259  0.733  1.0
  Fe  Fe6  1  0.583  0.998  0.805  1.0
  Fe  Fe7  1  0.417  0.002  0.195  1.0
  B  B8  1  0.573  0.781  0.442  1.0
  B  B9  1  0.754  0.296  0.080  1.0
  B  B10  1  0.246  0.704  0.920  1.0
  B  B11  1  0.427  0.219  0.558  1.0
  O  O12  1  0.660  0.890  0.336  1.0
  O  O13  1  0.143  0.808  0.079  1.0
  O  O14  1  0.725  0.795  0.607  1.0
  O  O15  1  0.369  0.650  0.390  1.0
  O  O16  1  0.871  0.452  0.212  1.0
  O  O17  1  0.490  0.785  0.908  1.0
  O  O18  1  0.510  0.215  0.092  1.0
  O  O19  1  0.129  0.548  0.788  1.0
  O  O20  1  0.631  0.350  0.610  1.0
  O  O21  1  0.275  0.205  0.393  1.0
  O  O22  1  0.857  0.192  0.921  1.0
  O  O23  1  0.340  0.110  0.664  1.0
[/CIF]
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The structure described by Li3Fe(BO3)2 crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded in a distorted see-saw-like geometry to one O(1), one O(2), one O(4), and one O(5) atom. In the second Li site, Li(2) is bonded in a 2-coordinate geometry to one O(5) and two equivalent O(4) atoms. In the third Li site, Li(3) is bonded in a distorted trigonal pyramidal geometry to one O(3), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(3), and two equivalent O(6) atoms. 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(3), and one O(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), 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 distorted trigonal planar 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 trigonal non-coplanar geometry to one Li(1), one Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(3), 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(3), two equivalent Li(2), and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Li(3), and one B(2) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(3), two equivalent 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   5.224
_cell_length_b   6.884
_cell_length_c   7.875
_cell_angle_alpha   108.046
_cell_angle_beta   96.579
_cell_angle_gamma   88.385
_symmetry_Int_Tables_number   1
_cell_volume   267.446
_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  0.990  0.741  0.267  1.0
  Li  Li1  1  0.699  0.439  0.411  1.0
  Li  Li2  1  0.764  0.599  0.782  1.0
  Li  Li3  1  0.236  0.401  0.218  1.0
  Li  Li4  1  0.301  0.561  0.589  1.0
  Li  Li5  1  0.010  0.259  0.733  1.0
  Fe  Fe6  1  0.583  0.998  0.805  1.0
  Fe  Fe7  1  0.417  0.002  0.195  1.0
  B  B8  1  0.573  0.781  0.442  1.0
  B  B9  1  0.754  0.296  0.080  1.0
  B  B10  1  0.246  0.704  0.920  1.0
  B  B11  1  0.427  0.219  0.558  1.0
  O  O12  1  0.660  0.890  0.336  1.0
  O  O13  1  0.143  0.808  0.079  1.0
  O  O14  1  0.725  0.795  0.607  1.0
  O  O15  1  0.369  0.650  0.390  1.0
  O  O16  1  0.871  0.452  0.212  1.0
  O  O17  1  0.490  0.785  0.908  1.0
  O  O18  1  0.510  0.215  0.092  1.0
  O  O19  1  0.129  0.548  0.788  1.0
  O  O20  1  0.631  0.350  0.610  1.0
  O  O21  1  0.275  0.205  0.393  1.0
  O  O22  1  0.857  0.192  0.921  1.0
  O  O23  1  0.340  0.110  0.664  1.0
[/CIF]
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