The structure described by LiFeBO3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. 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(4), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid, corners with three equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. 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 in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Fe(1), one Fe(2), and one B(2) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), 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   5.154
_cell_length_b   5.966
_cell_length_c   5.237
_cell_angle_alpha   65.686
_cell_angle_beta   119.325
_cell_angle_gamma   113.265
_symmetry_Int_Tables_number   1
_cell_volume   124.104
_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  0.069  0.679  0.622  1.0
  Li  Li1  1  0.931  0.321  0.378  1.0
  Fe  Fe2  1  0.582  0.235  0.745  1.0
  Fe  Fe3  1  0.416  0.763  0.256  1.0
  B  B4  1  0.735  0.742  0.919  1.0
  B  B5  1  0.266  0.259  0.080  1.0
  O  O6  1  0.730  0.690  0.680  1.0
  O  O7  1  0.271  0.311  0.319  1.0
  O  O8  1  0.490  0.823  0.872  1.0
  O  O9  1  0.510  0.177  0.128  1.0
  O  O10  1  0.972  0.705  0.202  1.0
  O  O11  1  0.029  0.296  0.798  1.0
[/CIF]
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The structure described by LiFeBO3 crystallizes in the triclinic P1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids,  an edgeedge with one Fe(1)O5 trigonal bipyramid, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the second Li site, Li(2) is bonded to one O(2), one O(4), one O(5), and one O(6) atom to form LiO4 trigonal pyramids that share  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Fe(2)O5 trigonal bipyramid, and  an edgeedge with one Li(1)O4 trigonal pyramid. 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(4), and one O(6) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 trigonal pyramid, corners with three equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Li(1)O4 trigonal pyramid. In the second Fe site, Fe(2) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(5) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 trigonal pyramid, corners with three equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Li(2)O4 trigonal pyramid. 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 in a 4-coordinate geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Fe(1), one Fe(2), and one B(2) atom to form distorted edge-sharing OLiFe2B tetrahedra. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(2), and one B(1) atom. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(2), one Fe(1), 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   5.154
_cell_length_b   5.966
_cell_length_c   5.237
_cell_angle_alpha   65.686
_cell_angle_beta   119.325
_cell_angle_gamma   113.265
_symmetry_Int_Tables_number   1
_cell_volume   124.104
_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  0.069  0.679  0.622  1.0
  Li  Li1  1  0.931  0.321  0.378  1.0
  Fe  Fe2  1  0.582  0.235  0.745  1.0
  Fe  Fe3  1  0.416  0.763  0.256  1.0
  B  B4  1  0.735  0.742  0.919  1.0
  B  B5  1  0.266  0.259  0.080  1.0
  O  O6  1  0.730  0.690  0.680  1.0
  O  O7  1  0.271  0.311  0.319  1.0
  O  O8  1  0.490  0.823  0.872  1.0
  O  O9  1  0.510  0.177  0.128  1.0
  O  O10  1  0.972  0.705  0.202  1.0
  O  O11  1  0.029  0.296  0.798  1.0
[/CIF]
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