The crystal structure described by LiFeBO3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. Fe(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. 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 in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Fe(1), and one B(1) atom. 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 CIF card [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.573
_cell_length_b   7.774
_cell_length_c   6.814
_cell_angle_alpha   90.003
_cell_angle_beta   70.141
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   277.687
_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  0.257  0.058  0.095  1.0
  Li  Li1  1  0.243  0.558  0.405  1.0
  Li  Li2  1  0.757  0.442  0.595  1.0
  Li  Li3  1  0.743  0.942  0.905  1.0
  Fe  Fe4  1  0.639  0.250  0.249  1.0
  Fe  Fe5  1  0.861  0.750  0.251  1.0
  Fe  Fe6  1  0.139  0.249  0.749  1.0
  Fe  Fe7  1  0.361  0.749  0.751  1.0
  B  B8  1  0.107  0.369  0.191  1.0
  B  B9  1  0.393  0.869  0.309  1.0
  B  B10  1  0.607  0.131  0.691  1.0
  B  B11  1  0.893  0.631  0.809  1.0
  O  O12  1  0.024  0.243  0.082  1.0
  O  O13  1  0.476  0.743  0.418  1.0
  O  O14  1  0.524  0.257  0.582  1.0
  O  O15  1  0.976  0.757  0.918  1.0
  O  O16  1  0.069  0.509  0.699  1.0
  O  O17  1  0.569  0.992  0.199  1.0
  O  O18  1  0.431  0.009  0.801  1.0
  O  O19  1  0.931  0.492  0.301  1.0
  O  O20  1  0.345  0.363  0.208  1.0
  O  O21  1  0.155  0.863  0.292  1.0
  O  O22  1  0.845  0.137  0.708  1.0
  O  O23  1  0.655  0.637  0.792  1.0
[/CIF]
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The crystal structure described by LiFeBO3 crystallizes in the monoclinic P2_1/c space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(3), and two equivalent O(2) atoms. Fe(1) is bonded in a 5-coordinate geometry to one O(3), two equivalent O(1), and two equivalent O(2) atoms. 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 in a 4-coordinate geometry to one Li(1), two equivalent Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to two equivalent Li(1), two equivalent Fe(1), and one B(1) atom. 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 CIF card [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.573
_cell_length_b   7.774
_cell_length_c   6.814
_cell_angle_alpha   90.003
_cell_angle_beta   70.141
_cell_angle_gamma   89.996
_symmetry_Int_Tables_number   1
_cell_volume   277.687
_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  0.257  0.058  0.095  1.0
  Li  Li1  1  0.243  0.558  0.405  1.0
  Li  Li2  1  0.757  0.442  0.595  1.0
  Li  Li3  1  0.743  0.942  0.905  1.0
  Fe  Fe4  1  0.639  0.250  0.249  1.0
  Fe  Fe5  1  0.861  0.750  0.251  1.0
  Fe  Fe6  1  0.139  0.249  0.749  1.0
  Fe  Fe7  1  0.361  0.749  0.751  1.0
  B  B8  1  0.107  0.369  0.191  1.0
  B  B9  1  0.393  0.869  0.309  1.0
  B  B10  1  0.607  0.131  0.691  1.0
  B  B11  1  0.893  0.631  0.809  1.0
  O  O12  1  0.024  0.243  0.082  1.0
  O  O13  1  0.476  0.743  0.418  1.0
  O  O14  1  0.524  0.257  0.582  1.0
  O  O15  1  0.976  0.757  0.918  1.0
  O  O16  1  0.069  0.509  0.699  1.0
  O  O17  1  0.569  0.992  0.199  1.0
  O  O18  1  0.431  0.009  0.801  1.0
  O  O19  1  0.931  0.492  0.301  1.0
  O  O20  1  0.345  0.363  0.208  1.0
  O  O21  1  0.155  0.863  0.292  1.0
  O  O22  1  0.845  0.137  0.708  1.0
  O  O23  1  0.655  0.637  0.792  1.0
[/CIF]
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