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 to one O(4), one O(6), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Fe(2)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O4 trigonal pyramids. 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 two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with three equivalent O(5)LiFe2B tetrahedra,  a cornercorner with one O(3)LiFe2B trigonal pyramid, and edges with two equivalent O(4)LiFe2B trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(2), one Fe(2), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with three equivalent O(6)LiFe2B tetrahedra,  a cornercorner with one O(4)LiFe2B trigonal pyramid, and edges with two equivalent O(3)LiFe2B trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B trigonal pyramids that share  a cornercorner with one O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B trigonal pyramids,  an edgeedge with one O(5)LiFe2B tetrahedra,  an edgeedge with one O(6)LiFe2B tetrahedra, and edges with two equivalent O(2)Li2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Fe(1), and one B(2) atom to form distorted OLiFe2B trigonal pyramids that share  a cornercorner with one O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with two equivalent O(4)LiFe2B trigonal pyramids,  an edgeedge with one O(5)LiFe2B tetrahedra,  an edgeedge with one O(6)LiFe2B tetrahedra, and edges with two equivalent O(1)Li2FeB tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(1), and one B(1) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with three equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(4)LiFe2B trigonal pyramids,  an edgeedge with one O(3)LiFe2B trigonal pyramid, and  an edgeedge with one O(4)LiFe2B trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one B(2) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with three equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(3)LiFe2B trigonal pyramids,  an edgeedge with one O(3)LiFe2B trigonal pyramid, and  an edgeedge with one O(4)LiFe2B trigonal pyramid. is represented by the CIF file [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.184
_cell_length_b   8.980
_cell_length_c   9.731
_cell_angle_alpha   90.068
_cell_angle_beta   89.700
_cell_angle_gamma   91.589
_symmetry_Int_Tables_number   1
_cell_volume   278.101
_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  0.244  0.124  0.712  1.0
  Li  Li1  1  0.258  0.375  0.211  1.0
  Li  Li2  1  0.742  0.625  0.789  1.0
  Li  Li3  1  0.756  0.876  0.288  1.0
  Fe  Fe4  1  0.750  0.211  0.943  1.0
  Fe  Fe5  1  0.250  0.789  0.057  1.0
  Fe  Fe6  1  0.748  0.290  0.442  1.0
  Fe  Fe7  1  0.252  0.710  0.558  1.0
  B  B8  1  0.257  0.111  0.207  1.0
  B  B9  1  0.241  0.389  0.707  1.0
  B  B10  1  0.759  0.611  0.293  1.0
  B  B11  1  0.743  0.890  0.793  1.0
  O  O12  1  0.735  0.042  0.796  1.0
  O  O13  1  0.764  0.458  0.296  1.0
  O  O14  1  0.236  0.542  0.704  1.0
  O  O15  1  0.266  0.958  0.204  1.0
  O  O16  1  0.240  0.187  0.331  1.0
  O  O17  1  0.240  0.314  0.831  1.0
  O  O18  1  0.760  0.686  0.169  1.0
  O  O19  1  0.761  0.813  0.669  1.0
  O  O20  1  0.264  0.198  0.087  1.0
  O  O21  1  0.248  0.302  0.587  1.0
  O  O22  1  0.751  0.698  0.413  1.0
  O  O23  1  0.735  0.802  0.913  1.0
[/CIF]
.
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 to one O(4), one O(6), and two equivalent O(1) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(2)O5 trigonal bipyramids, corners with two equivalent Li(1)O4 trigonal pyramids, and edges with two equivalent Fe(1)O5 trigonal bipyramids. In the second Li site, Li(2) is bonded to one O(3), one O(5), and two equivalent O(2) atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent Fe(1)O5 trigonal bipyramids, corners with two equivalent Li(2)O4 trigonal pyramids, and edges with two equivalent Fe(2)O5 trigonal bipyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), two equivalent O(4), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(2)O4 trigonal pyramids, edges with two equivalent Fe(1)O5 trigonal bipyramids, and edges with two equivalent Li(1)O4 trigonal pyramids. In the second Fe site, Fe(2) is bonded to one O(2), two equivalent O(3), and two equivalent O(6) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Li(1)O4 trigonal pyramids, edges with two equivalent Fe(2)O5 trigonal bipyramids, and edges with two equivalent Li(2)O4 trigonal pyramids. 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 two equivalent Li(1), one Fe(1), and one B(1) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with three equivalent O(5)LiFe2B tetrahedra,  a cornercorner with one O(3)LiFe2B trigonal pyramid, and edges with two equivalent O(4)LiFe2B trigonal pyramids. In the second O site, O(2) is bonded to two equivalent Li(2), one Fe(2), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with three equivalent O(6)LiFe2B tetrahedra,  a cornercorner with one O(4)LiFe2B trigonal pyramid, and edges with two equivalent O(3)LiFe2B trigonal pyramids. In the third O site, O(3) is bonded to one Li(2), two equivalent Fe(2), and one B(1) atom to form distorted OLiFe2B trigonal pyramids that share  a cornercorner with one O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with two equivalent O(3)LiFe2B trigonal pyramids,  an edgeedge with one O(5)LiFe2B tetrahedra,  an edgeedge with one O(6)LiFe2B tetrahedra, and edges with two equivalent O(2)Li2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(1), two equivalent Fe(1), and one B(2) atom to form distorted OLiFe2B trigonal pyramids that share  a cornercorner with one O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with two equivalent O(4)LiFe2B trigonal pyramids,  an edgeedge with one O(5)LiFe2B tetrahedra,  an edgeedge with one O(6)LiFe2B tetrahedra, and edges with two equivalent O(1)Li2FeB tetrahedra. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Fe(1), and one B(1) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(5)LiFe2B tetrahedra, corners with three equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(4)LiFe2B trigonal pyramids,  an edgeedge with one O(3)LiFe2B trigonal pyramid, and  an edgeedge with one O(4)LiFe2B trigonal pyramid. In the sixth O site, O(6) is bonded to one Li(1), two equivalent Fe(2), and one B(2) atom to form distorted OLiFe2B tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra, corners with two equivalent O(6)LiFe2B tetrahedra, corners with three equivalent O(2)Li2FeB tetrahedra, corners with two equivalent O(3)LiFe2B trigonal pyramids,  an edgeedge with one O(3)LiFe2B trigonal pyramid, and  an edgeedge with one O(4)LiFe2B trigonal pyramid. is represented by the CIF file [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.184
_cell_length_b   8.980
_cell_length_c   9.731
_cell_angle_alpha   90.068
_cell_angle_beta   89.700
_cell_angle_gamma   91.589
_symmetry_Int_Tables_number   1
_cell_volume   278.101
_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  0.244  0.124  0.712  1.0
  Li  Li1  1  0.258  0.375  0.211  1.0
  Li  Li2  1  0.742  0.625  0.789  1.0
  Li  Li3  1  0.756  0.876  0.288  1.0
  Fe  Fe4  1  0.750  0.211  0.943  1.0
  Fe  Fe5  1  0.250  0.789  0.057  1.0
  Fe  Fe6  1  0.748  0.290  0.442  1.0
  Fe  Fe7  1  0.252  0.710  0.558  1.0
  B  B8  1  0.257  0.111  0.207  1.0
  B  B9  1  0.241  0.389  0.707  1.0
  B  B10  1  0.759  0.611  0.293  1.0
  B  B11  1  0.743  0.890  0.793  1.0
  O  O12  1  0.735  0.042  0.796  1.0
  O  O13  1  0.764  0.458  0.296  1.0
  O  O14  1  0.236  0.542  0.704  1.0
  O  O15  1  0.266  0.958  0.204  1.0
  O  O16  1  0.240  0.187  0.331  1.0
  O  O17  1  0.240  0.314  0.831  1.0
  O  O18  1  0.760  0.686  0.169  1.0
  O  O19  1  0.761  0.813  0.669  1.0
  O  O20  1  0.264  0.198  0.087  1.0
  O  O21  1  0.248  0.302  0.587  1.0
  O  O22  1  0.751  0.698  0.413  1.0
  O  O23  1  0.735  0.802  0.913  1.0
[/CIF]
.