The structure described by LiFeBO3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(2), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(13), and one O(2) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(18), one O(3), one O(4), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(17), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(11), one O(15), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(6)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(12), one O(16), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(5)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(13), one O(14), and one O(4) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(4)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(10), one O(17), one O(18), one O(5), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(5)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(15), one O(16), one O(2), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(6)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(13), one O(14), and one O(3) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(1)O5 square pyramids. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(17), one O(18), one O(6), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(2)O5 square pyramids. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(15), one O(16), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(3)O5 square pyramids. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(11), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13), one O(15), and one O(17) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(14), one O(16), and one O(18) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(6), and one B(4) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(2)Li2FeB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(3), and one B(3) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(1)Li2FeB tetrahedra. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Fe(4), and one B(3) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and corners with two equivalent O(4)Li2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Fe(1), and one B(4) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and corners with two equivalent O(3)Li2FeB tetrahedra. In the fifth O site, O(5) is bonded to one Li(5), one Li(6), one Fe(2), and one B(3) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(6)Li2FeB tetrahedra. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), one Fe(5), and one B(4) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(5)Li2FeB tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Fe(3), one Fe(6), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, corners with two equivalent O(15)LiFe2B tetrahedra, corners with two equivalent O(8)LiFe2B tetrahedra, and  an edgeedge with one O(16)LiFe2B tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Fe(3), one Fe(6), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra, corners with two equivalent O(16)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, and  an edgeedge with one O(15)LiFe2B tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Fe(2), one Fe(5), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra, corners with two equivalent O(10)LiFe2B tetrahedra, corners with two equivalent O(17)LiFe2B tetrahedra, and  an edgeedge with one O(18)LiFe2B tetrahedra. In the tenth O site, O(10) is bonded to one Li(2), one Fe(2), one Fe(5), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(18)LiFe2B tetrahedra, corners with two equivalent O(9)LiFe2B tetrahedra, and  an edgeedge with one O(17)LiFe2B tetrahedra. In the eleventh O site, O(11) is bonded to one Li(5), one Fe(1), one Fe(4), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, corners with two equivalent O(12)LiFe2B tetrahedra, corners with two equivalent O(14)LiFe2B tetrahedra, and  an edgeedge with one O(13)LiFe2B tetrahedra. In the twelfth O site, O(12) is bonded to one Li(6), one Fe(1), one Fe(4), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(11)LiFe2B tetrahedra, corners with two equivalent O(13)LiFe2B tetrahedra, and  an edgeedge with one O(14)LiFe2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(2), one Fe(1), one Fe(4), and one B(5) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra, corners with two equivalent O(12)LiFe2B tetrahedra, corners with two equivalent O(14)LiFe2B tetrahedra, and  an edgeedge with one O(11)LiFe2B tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(1), one Fe(1), one Fe(4), and one B(6) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, corners with two equivalent O(11)LiFe2B tetrahedra, corners with two equivalent O(13)LiFe2B tetrahedra, and  an edgeedge with one O(12)LiFe2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(5), one Fe(3), one Fe(6), and one B(5) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra, corners with two equivalent O(16)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, and  an edgeedge with one O(8)LiFe2B tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(6), one Fe(3), one Fe(6), and one B(6) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra, corners with two equivalent O(15)LiFe2B tetrahedra, corners with two equivalent O(8)LiFe2B tetrahedra, and  an edgeedge with one O(7)LiFe2B tetrahedra. In the seventeenth O site, O(17) is bonded to one Li(4), one Fe(2), one Fe(5), and one B(5) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(18)LiFe2B tetrahedra, corners with two equivalent O(9)LiFe2B tetrahedra, and  an edgeedge with one O(10)LiFe2B tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(3), one Fe(2), one Fe(5), and one B(6) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra, corners with two equivalent O(10)LiFe2B tetrahedra, corners with two equivalent O(17)LiFe2B tetrahedra, and  an edgeedge with one O(9)LiFe2B tetrahedra. is represented by the CIF file [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.151
_cell_length_b   8.197
_cell_length_c   8.199
_cell_angle_alpha   60.016
_cell_angle_beta   89.763
_cell_angle_gamma   89.803
_symmetry_Int_Tables_number   1
_cell_volume   183.417
_cell_formula_units_Z   3
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
  B  B0  1  0.501  0.667  0.667  1.0
  B  B1  1  0.000  1.000  1.000  1.0
  B  B2  1  0.499  0.333  0.333  1.0
  Fe  Fe3  1  0.001  0.009  0.364  1.0
  Fe  Fe4  1  1.000  0.624  0.010  1.0
  Fe  Fe5  1  0.998  0.364  0.627  1.0
  Li  Li6  1  0.501  0.298  0.983  1.0
  Li  Li7  1  0.500  0.719  0.298  1.0
  Li  Li8  1  0.500  0.983  0.719  1.0
  O  O9  1  0.004  0.195  0.913  1.0
  O  O10  1  0.999  0.891  0.195  1.0
  O  O11  1  0.999  0.913  0.891  1.0
  O  O12  1  0.504  0.560  0.578  1.0
  O  O13  1  0.501  0.579  0.862  1.0
  O  O14  1  0.498  0.862  0.560  1.0
  O  O15  1  0.502  0.218  0.254  1.0
  O  O16  1  0.495  0.254  0.528  1.0
  O  O17  1  0.499  0.529  0.217  1.0
[/CIF]
.
The structure described by LiFeBO3 crystallizes in the triclinic P1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(14), one O(2), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(2)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(1), one O(10), one O(13), and one O(2) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(1)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(18), one O(3), one O(4), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(4)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(17), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(3)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(11), one O(15), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(6)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(12), one O(16), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Fe(1)O5 square pyramid,  a cornercorner with one Fe(2)O5 square pyramid,  a cornercorner with one Fe(3)O5 square pyramid, corners with two equivalent Li(5)O4 tetrahedra,  a cornercorner with one Fe(4)O5 trigonal bipyramid,  a cornercorner with one Fe(5)O5 trigonal bipyramid, and  a cornercorner with one Fe(6)O5 trigonal bipyramid. There are six inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(13), one O(14), and one O(4) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(4)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(10), one O(17), one O(18), one O(5), and one O(9) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(5)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(15), one O(16), one O(2), one O(7), and one O(8) atom to form distorted FeO5 square pyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(6)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(12), one O(13), one O(14), and one O(3) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(1)O5 square pyramids. In the fifth Fe site, Fe(5) is bonded to one O(10), one O(17), one O(18), one O(6), and one O(9) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(2)O5 square pyramids. In the sixth Fe site, Fe(6) is bonded to one O(1), one O(15), one O(16), one O(7), and one O(8) atom to form distorted FeO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, and edges with two equivalent Fe(3)O5 square pyramids. There are six inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(11), one O(7), and one O(9) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(10), one O(12), and one O(8) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(2), one O(3), and one O(5) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(1), one O(4), and one O(6) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(13), one O(15), and one O(17) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(14), one O(16), and one O(18) atom. There are eighteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(6), and one B(4) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(2)Li2FeB tetrahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Fe(3), and one B(3) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(1)Li2FeB tetrahedra. In the third O site, O(3) is bonded to one Li(3), one Li(4), one Fe(4), and one B(3) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and corners with two equivalent O(4)Li2FeB tetrahedra. In the fourth O site, O(4) is bonded to one Li(3), one Li(4), one Fe(1), and one B(4) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, and corners with two equivalent O(3)Li2FeB tetrahedra. In the fifth O site, O(5) is bonded to one Li(5), one Li(6), one Fe(2), and one B(3) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(6)Li2FeB tetrahedra. In the sixth O site, O(6) is bonded to one Li(5), one Li(6), one Fe(5), and one B(4) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, and corners with two equivalent O(5)Li2FeB tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Fe(3), one Fe(6), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, corners with two equivalent O(15)LiFe2B tetrahedra, corners with two equivalent O(8)LiFe2B tetrahedra, and  an edgeedge with one O(16)LiFe2B tetrahedra. In the eighth O site, O(8) is bonded to one Li(4), one Fe(3), one Fe(6), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra, corners with two equivalent O(16)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, and  an edgeedge with one O(15)LiFe2B tetrahedra. In the ninth O site, O(9) is bonded to one Li(1), one Fe(2), one Fe(5), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra, corners with two equivalent O(10)LiFe2B tetrahedra, corners with two equivalent O(17)LiFe2B tetrahedra, and  an edgeedge with one O(18)LiFe2B tetrahedra. In the tenth O site, O(10) is bonded to one Li(2), one Fe(2), one Fe(5), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(18)LiFe2B tetrahedra, corners with two equivalent O(9)LiFe2B tetrahedra, and  an edgeedge with one O(17)LiFe2B tetrahedra. In the eleventh O site, O(11) is bonded to one Li(5), one Fe(1), one Fe(4), and one B(1) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, corners with two equivalent O(12)LiFe2B tetrahedra, corners with two equivalent O(14)LiFe2B tetrahedra, and  an edgeedge with one O(13)LiFe2B tetrahedra. In the twelfth O site, O(12) is bonded to one Li(6), one Fe(1), one Fe(4), and one B(2) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(11)LiFe2B tetrahedra, corners with two equivalent O(13)LiFe2B tetrahedra, and  an edgeedge with one O(14)LiFe2B tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(2), one Fe(1), one Fe(4), and one B(5) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(10)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra, corners with two equivalent O(12)LiFe2B tetrahedra, corners with two equivalent O(14)LiFe2B tetrahedra, and  an edgeedge with one O(11)LiFe2B tetrahedra. In the fourteenth O site, O(14) is bonded to one Li(1), one Fe(1), one Fe(4), and one B(6) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra,  a cornercorner with one O(9)LiFe2B tetrahedra, corners with two equivalent O(11)LiFe2B tetrahedra, corners with two equivalent O(13)LiFe2B tetrahedra, and  an edgeedge with one O(12)LiFe2B tetrahedra. In the fifteenth O site, O(15) is bonded to one Li(5), one Fe(3), one Fe(6), and one B(5) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(11)LiFe2B tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(17)LiFe2B tetrahedra, corners with two equivalent O(16)LiFe2B tetrahedra, corners with two equivalent O(7)LiFe2B tetrahedra, and  an edgeedge with one O(8)LiFe2B tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(6), one Fe(3), one Fe(6), and one B(6) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(2)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(12)LiFe2B tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(18)LiFe2B tetrahedra, corners with two equivalent O(15)LiFe2B tetrahedra, corners with two equivalent O(8)LiFe2B tetrahedra, and  an edgeedge with one O(7)LiFe2B tetrahedra. In the seventeenth O site, O(17) is bonded to one Li(4), one Fe(2), one Fe(5), and one B(5) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(13)LiFe2B tetrahedra,  a cornercorner with one O(15)LiFe2B tetrahedra,  a cornercorner with one O(8)LiFe2B tetrahedra, corners with two equivalent O(18)LiFe2B tetrahedra, corners with two equivalent O(9)LiFe2B tetrahedra, and  an edgeedge with one O(10)LiFe2B tetrahedra. In the eighteenth O site, O(18) is bonded to one Li(3), one Fe(2), one Fe(5), and one B(6) atom to form distorted OLiFe2B tetrahedra that share  a cornercorner with one O(3)Li2FeB tetrahedra,  a cornercorner with one O(4)Li2FeB tetrahedra,  a cornercorner with one O(5)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra,  a cornercorner with one O(14)LiFe2B tetrahedra,  a cornercorner with one O(16)LiFe2B tetrahedra,  a cornercorner with one O(7)LiFe2B tetrahedra, corners with two equivalent O(10)LiFe2B tetrahedra, corners with two equivalent O(17)LiFe2B tetrahedra, and  an edgeedge with one O(9)LiFe2B tetrahedra. is represented by the CIF file [CIF]
data_LiFeBO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.151
_cell_length_b   8.197
_cell_length_c   8.199
_cell_angle_alpha   60.016
_cell_angle_beta   89.763
_cell_angle_gamma   89.803
_symmetry_Int_Tables_number   1
_cell_volume   183.417
_cell_formula_units_Z   3
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
  B  B0  1  0.501  0.667  0.667  1.0
  B  B1  1  0.000  1.000  1.000  1.0
  B  B2  1  0.499  0.333  0.333  1.0
  Fe  Fe3  1  0.001  0.009  0.364  1.0
  Fe  Fe4  1  1.000  0.624  0.010  1.0
  Fe  Fe5  1  0.998  0.364  0.627  1.0
  Li  Li6  1  0.501  0.298  0.983  1.0
  Li  Li7  1  0.500  0.719  0.298  1.0
  Li  Li8  1  0.500  0.983  0.719  1.0
  O  O9  1  0.004  0.195  0.913  1.0
  O  O10  1  0.999  0.891  0.195  1.0
  O  O11  1  0.999  0.913  0.891  1.0
  O  O12  1  0.504  0.560  0.578  1.0
  O  O13  1  0.501  0.579  0.862  1.0
  O  O14  1  0.498  0.862  0.560  1.0
  O  O15  1  0.502  0.218  0.254  1.0
  O  O16  1  0.495  0.254  0.528  1.0
  O  O17  1  0.499  0.529  0.217  1.0
[/CIF]
.