The material described by LiFeBO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(4) 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(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Fe(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Fe(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.707
_cell_length_b   7.401
_cell_length_c   6.670
_cell_angle_alpha   89.991
_cell_angle_beta   76.991
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   274.526
_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  0.104  0.276  0.754  1.0
  Li  Li1  1  0.396  0.774  0.746  1.0
  Li  Li2  1  0.604  0.226  0.254  1.0
  Li  Li3  1  0.896  0.724  0.246  1.0
  Fe  Fe4  1  0.269  0.512  0.410  1.0
  Fe  Fe5  1  0.731  0.488  0.590  1.0
  Fe  Fe6  1  0.232  0.011  0.089  1.0
  Fe  Fe7  1  0.768  0.989  0.911  1.0
  B  B8  1  0.067  0.328  0.176  1.0
  B  B9  1  0.434  0.828  0.324  1.0
  B  B10  1  0.566  0.172  0.676  1.0
  B  B11  1  0.933  0.672  0.824  1.0
  O  O12  1  0.968  0.200  0.065  1.0
  O  O13  1  0.533  0.701  0.434  1.0
  O  O14  1  0.467  0.299  0.566  1.0
  O  O15  1  0.032  0.800  0.935  1.0
  O  O16  1  0.070  0.537  0.711  1.0
  O  O17  1  0.568  0.964  0.211  1.0
  O  O18  1  0.432  0.036  0.788  1.0
  O  O19  1  0.930  0.463  0.289  1.0
  O  O20  1  0.307  0.316  0.182  1.0
  O  O21  1  0.194  0.814  0.317  1.0
  O  O22  1  0.806  0.186  0.683  1.0
  O  O23  1  0.693  0.684  0.818  1.0
[/CIF]
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The material described by LiFeBO3 crystallizes in the triclinic P-1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), and one O(6) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(1), one O(2), one O(3), one O(4), and one O(5) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(2), and two equivalent O(3) atoms. In the second Fe site, Fe(2) is bonded in a 6-coordinate geometry to one O(5), one O(6), two equivalent O(1), and two equivalent O(4) 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(5) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(4), and one O(6) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Fe(2), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the second O site, O(2) is bonded to one Li(1), one Li(2), two equivalent Fe(1), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi2Fe2B trigonal bipyramids. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(1), one Li(2), two equivalent Fe(1), and one B(1) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), two equivalent Fe(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one B(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.707
_cell_length_b   7.401
_cell_length_c   6.670
_cell_angle_alpha   89.991
_cell_angle_beta   76.991
_cell_angle_gamma   90.019
_symmetry_Int_Tables_number   1
_cell_volume   274.526
_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  0.104  0.276  0.754  1.0
  Li  Li1  1  0.396  0.774  0.746  1.0
  Li  Li2  1  0.604  0.226  0.254  1.0
  Li  Li3  1  0.896  0.724  0.246  1.0
  Fe  Fe4  1  0.269  0.512  0.410  1.0
  Fe  Fe5  1  0.731  0.488  0.590  1.0
  Fe  Fe6  1  0.232  0.011  0.089  1.0
  Fe  Fe7  1  0.768  0.989  0.911  1.0
  B  B8  1  0.067  0.328  0.176  1.0
  B  B9  1  0.434  0.828  0.324  1.0
  B  B10  1  0.566  0.172  0.676  1.0
  B  B11  1  0.933  0.672  0.824  1.0
  O  O12  1  0.968  0.200  0.065  1.0
  O  O13  1  0.533  0.701  0.434  1.0
  O  O14  1  0.467  0.299  0.566  1.0
  O  O15  1  0.032  0.800  0.935  1.0
  O  O16  1  0.070  0.537  0.711  1.0
  O  O17  1  0.568  0.964  0.211  1.0
  O  O18  1  0.432  0.036  0.788  1.0
  O  O19  1  0.930  0.463  0.289  1.0
  O  O20  1  0.307  0.316  0.182  1.0
  O  O21  1  0.194  0.814  0.317  1.0
  O  O22  1  0.806  0.186  0.683  1.0
  O  O23  1  0.693  0.684  0.818  1.0
[/CIF]
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