The structure described by LiFeBO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. 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 FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. 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 FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first 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(2) atom. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the fourth O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. is represented by the CIF card [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.206
_cell_length_b   5.222
_cell_length_c   10.372
_cell_angle_alpha   90.884
_cell_angle_beta   91.772
_cell_angle_gamma   60.091
_symmetry_Int_Tables_number   1
_cell_volume   244.270
_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  0.344  0.982  0.333  1.0
  Li  Li1  1  0.326  0.018  0.833  1.0
  Li  Li2  1  0.667  0.982  0.584  1.0
  Li  Li3  1  0.649  0.018  0.084  1.0
  Fe  Fe4  1  0.999  0.681  0.868  1.0
  Fe  Fe5  1  0.679  0.319  0.368  1.0
  Fe  Fe6  1  0.999  0.333  0.116  1.0
  Fe  Fe7  1  0.331  0.667  0.616  1.0
  B  B8  1  0.667  0.337  0.873  1.0
  B  B9  1  0.003  0.663  0.373  1.0
  B  B10  1  0.994  0.333  0.625  1.0
  B  B11  1  0.327  0.667  0.125  1.0
  O  O12  1  0.745  0.316  0.584  1.0
  O  O13  1  0.061  0.684  0.084  1.0
  O  O14  1  0.937  0.322  0.903  1.0
  O  O15  1  0.259  0.678  0.403  1.0
  O  O16  1  0.421  0.601  0.834  1.0
  O  O17  1  0.022  0.399  0.334  1.0
  O  O18  1  0.972  0.605  0.654  1.0
  O  O19  1  0.577  0.395  0.154  1.0
  O  O20  1  0.344  0.923  0.138  1.0
  O  O21  1  0.267  0.077  0.638  1.0
  O  O22  1  0.727  0.916  0.387  1.0
  O  O23  1  0.643  0.084  0.887  1.0
[/CIF]
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The structure described by LiFeBO3 crystallizes in the monoclinic Cc space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Fe(2)O5 trigonal bipyramid, corners with three equivalent Fe(1)O5 trigonal bipyramids, and  an edgeedge with one Fe(2)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(4), one O(5), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with three equivalent Fe(2)O5 trigonal bipyramids, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. 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 FeO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra, corners with three equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Fe(2)O5 trigonal bipyramids. 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 FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. There are two inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(6) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(5) atom. There are six inequivalent O sites. In the first 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(2) atom. In the second O site, O(6) is bonded to one Li(1), one Li(2), one Fe(1), and one B(1) atom to form distorted corner-sharing OLi2FeB trigonal pyramids. In the third O site, O(1) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. In the fourth O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one B(1) atom to form distorted corner-sharing OLiFe2B tetrahedra. In the fifth O site, O(3) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Fe(1), one Fe(2), and one B(1) atom. In the sixth O site, O(4) is bonded in a 4-coordinate geometry to one Li(2), one Fe(1), one Fe(2), and one B(2) atom. is represented by the CIF card [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.206
_cell_length_b   5.222
_cell_length_c   10.372
_cell_angle_alpha   90.884
_cell_angle_beta   91.772
_cell_angle_gamma   60.091
_symmetry_Int_Tables_number   1
_cell_volume   244.270
_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  0.344  0.982  0.333  1.0
  Li  Li1  1  0.326  0.018  0.833  1.0
  Li  Li2  1  0.667  0.982  0.584  1.0
  Li  Li3  1  0.649  0.018  0.084  1.0
  Fe  Fe4  1  0.999  0.681  0.868  1.0
  Fe  Fe5  1  0.679  0.319  0.368  1.0
  Fe  Fe6  1  0.999  0.333  0.116  1.0
  Fe  Fe7  1  0.331  0.667  0.616  1.0
  B  B8  1  0.667  0.337  0.873  1.0
  B  B9  1  0.003  0.663  0.373  1.0
  B  B10  1  0.994  0.333  0.625  1.0
  B  B11  1  0.327  0.667  0.125  1.0
  O  O12  1  0.745  0.316  0.584  1.0
  O  O13  1  0.061  0.684  0.084  1.0
  O  O14  1  0.937  0.322  0.903  1.0
  O  O15  1  0.259  0.678  0.403  1.0
  O  O16  1  0.421  0.601  0.834  1.0
  O  O17  1  0.022  0.399  0.334  1.0
  O  O18  1  0.972  0.605  0.654  1.0
  O  O19  1  0.577  0.395  0.154  1.0
  O  O20  1  0.344  0.923  0.138  1.0
  O  O21  1  0.267  0.077  0.638  1.0
  O  O22  1  0.727  0.916  0.387  1.0
  O  O23  1  0.643  0.084  0.887  1.0
[/CIF]
.