The material described by Li2Fe5B3O13 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(7), two equivalent O(3), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 67°. In the second Li site, Li(2) is bonded to one O(1), one O(9), and three equivalent O(10) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(1)O7 pentagonal bipyramid, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O7 pentagonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), two equivalent O(1), and three equivalent O(8) atoms to form distorted FeO7 pentagonal bipyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid, edges with four equivalent Fe(1)O7 pentagonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O5 square pyramids and edges with two equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(12), one O(8), two equivalent O(11), and two equivalent O(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one O(12), one O(5), two equivalent O(6), and three equivalent O(13) atoms. In the fifth Fe site, Fe(5) is bonded to one O(13), one O(9), two equivalent O(12), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. There are three 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(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(9) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one B(2) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(2), and one B(1) atom to form corner-sharing OLi2FeB tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(4), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(5), and one B(2) atom. In the eighth O site, O(8) is bonded to one Fe(3) and three equivalent Fe(1) atoms to form OFe4 tetrahedra that share corners with two equivalent O(8)Fe4 tetrahedra, corners with three equivalent O(10)Li3FeB trigonal bipyramids, and edges with two equivalent O(8)Fe4 tetrahedra. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(5), and one B(3) atom. In the tenth O site, O(10) is bonded to three equivalent Li(2), one Fe(1), and one B(3) atom to form distorted OLi3FeB trigonal bipyramids that share corners with three equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(10)Li3FeB trigonal bipyramids, and edges with two equivalent O(10)Li3FeB trigonal bipyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(3), and one B(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(4), and two equivalent Fe(5) atoms. In the thirteenth O site, O(13) is bonded to one Fe(5) and three equivalent Fe(4) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. is represented by the CIF card [CIF]
data_Li2Fe5B3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.167
_cell_length_b   9.621
_cell_length_c   15.699
_cell_angle_alpha   72.969
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   457.324
_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  0.250  0.513  0.761  1.0
  Li  Li1  1  0.750  0.434  0.951  1.0
  Li  Li2  1  0.250  0.566  0.049  1.0
  Li  Li3  1  0.750  0.487  0.239  1.0
  Fe  Fe4  1  0.250  0.143  0.001  1.0
  Fe  Fe5  1  0.250  0.666  0.375  1.0
  Fe  Fe6  1  0.750  0.999  0.195  1.0
  Fe  Fe7  1  0.750  0.918  0.437  1.0
  Fe  Fe8  1  0.750  0.794  0.689  1.0
  Fe  Fe9  1  0.250  0.206  0.311  1.0
  Fe  Fe10  1  0.250  0.082  0.563  1.0
  Fe  Fe11  1  0.250  0.001  0.805  1.0
  Fe  Fe12  1  0.750  0.334  0.625  1.0
  Fe  Fe13  1  0.750  0.857  0.999  1.0
  B  B14  1  0.750  0.261  0.818  1.0
  B  B15  1  0.250  0.632  0.575  1.0
  B  B16  1  0.750  0.702  0.880  1.0
  B  B17  1  0.250  0.298  0.120  1.0
  B  B18  1  0.750  0.368  0.425  1.0
  B  B19  1  0.250  0.739  0.182  1.0
  O  O20  1  0.750  0.261  0.907  1.0
  O  O21  1  0.250  0.484  0.584  1.0
  O  O22  1  0.750  0.384  0.748  1.0
  O  O23  1  0.250  0.871  0.201  1.0
  O  O24  1  0.750  0.803  0.351  1.0
  O  O25  1  0.250  0.736  0.492  1.0
  O  O26  1  0.250  0.677  0.652  1.0
  O  O27  1  0.750  0.023  0.059  1.0
  O  O28  1  0.750  0.631  0.817  1.0
  O  O29  1  0.750  0.639  0.972  1.0
  O  O30  1  0.250  0.146  0.143  1.0
  O  O31  1  0.750  0.095  0.290  1.0
  O  O32  1  0.750  0.949  0.568  1.0
  O  O33  1  0.250  0.051  0.432  1.0
  O  O34  1  0.250  0.905  0.710  1.0
  O  O35  1  0.750  0.854  0.857  1.0
  O  O36  1  0.250  0.361  0.028  1.0
  O  O37  1  0.250  0.369  0.183  1.0
  O  O38  1  0.250  0.977  0.941  1.0
  O  O39  1  0.750  0.323  0.348  1.0
  O  O40  1  0.750  0.264  0.508  1.0
  O  O41  1  0.250  0.197  0.649  1.0
  O  O42  1  0.750  0.129  0.799  1.0
  O  O43  1  0.250  0.616  0.252  1.0
  O  O44  1  0.750  0.516  0.416  1.0
  O  O45  1  0.250  0.739  0.093  1.0
[/CIF]
.
The material described by Li2Fe5B3O13 crystallizes in the monoclinic P2_1/m space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(7), two equivalent O(3), and two equivalent O(9) atoms to form distorted LiO5 square pyramids that share corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. The corner-sharing octahedral tilt angles are 67°. In the second Li site, Li(2) is bonded to one O(1), one O(9), and three equivalent O(10) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Fe(5)O6 octahedra,  a cornercorner with one Fe(1)O7 pentagonal bipyramid, corners with two equivalent Li(1)O5 square pyramids, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O7 pentagonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles are 5°. There are five inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(11), two equivalent O(1), and three equivalent O(8) atoms to form distorted FeO7 pentagonal bipyramids that share  a cornercorner with one Li(2)O5 trigonal bipyramid, edges with four equivalent Fe(1)O7 pentagonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(3), one O(6), two equivalent O(2), and two equivalent O(5) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O5 square pyramids and edges with two equivalent Fe(2)O6 octahedra. In the third Fe site, Fe(3) is bonded in a 6-coordinate geometry to one O(12), one O(8), two equivalent O(11), and two equivalent O(4) atoms. In the fourth Fe site, Fe(4) is bonded in a 7-coordinate geometry to one O(12), one O(5), two equivalent O(6), and three equivalent O(13) atoms. In the fifth Fe site, Fe(5) is bonded to one O(13), one O(9), two equivalent O(12), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Li(2)O5 trigonal bipyramid, edges with two equivalent Fe(5)O6 octahedra, and edges with two equivalent Li(1)O5 square pyramids. There are three 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(4) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(2), one O(6), and one O(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(10), one O(11), and one O(9) atom. There are thirteen inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), two equivalent Fe(1), and one B(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to two equivalent Fe(2) and one B(2) atom. In the third O site, O(3) is bonded to two equivalent Li(1), one Fe(2), and one B(1) atom to form corner-sharing OLi2FeB tetrahedra. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to two equivalent Fe(3) and one B(1) atom. In the fifth O site, O(5) is bonded in a distorted trigonal non-coplanar geometry to one Fe(4) and two equivalent Fe(2) atoms. In the sixth O site, O(6) is bonded in a distorted rectangular see-saw-like geometry to one Fe(2), two equivalent Fe(4), and one B(2) atom. In the seventh O site, O(7) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(5), and one B(2) atom. In the eighth O site, O(8) is bonded to one Fe(3) and three equivalent Fe(1) atoms to form OFe4 tetrahedra that share corners with two equivalent O(8)Fe4 tetrahedra, corners with three equivalent O(10)Li3FeB trigonal bipyramids, and edges with two equivalent O(8)Fe4 tetrahedra. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(2), two equivalent Li(1), one Fe(5), and one B(3) atom. In the tenth O site, O(10) is bonded to three equivalent Li(2), one Fe(1), and one B(3) atom to form distorted OLi3FeB trigonal bipyramids that share corners with three equivalent O(8)Fe4 tetrahedra, corners with two equivalent O(10)Li3FeB trigonal bipyramids, and edges with two equivalent O(10)Li3FeB trigonal bipyramids. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Fe(1), two equivalent Fe(3), and one B(3) atom. In the twelfth O site, O(12) is bonded in a 4-coordinate geometry to one Fe(3), one Fe(4), and two equivalent Fe(5) atoms. In the thirteenth O site, O(13) is bonded to one Fe(5) and three equivalent Fe(4) atoms to form a mixture of corner and edge-sharing OFe4 tetrahedra. is represented by the CIF card [CIF]
data_Li2Fe5B3O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.167
_cell_length_b   9.621
_cell_length_c   15.699
_cell_angle_alpha   72.969
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   457.324
_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  0.250  0.513  0.761  1.0
  Li  Li1  1  0.750  0.434  0.951  1.0
  Li  Li2  1  0.250  0.566  0.049  1.0
  Li  Li3  1  0.750  0.487  0.239  1.0
  Fe  Fe4  1  0.250  0.143  0.001  1.0
  Fe  Fe5  1  0.250  0.666  0.375  1.0
  Fe  Fe6  1  0.750  0.999  0.195  1.0
  Fe  Fe7  1  0.750  0.918  0.437  1.0
  Fe  Fe8  1  0.750  0.794  0.689  1.0
  Fe  Fe9  1  0.250  0.206  0.311  1.0
  Fe  Fe10  1  0.250  0.082  0.563  1.0
  Fe  Fe11  1  0.250  0.001  0.805  1.0
  Fe  Fe12  1  0.750  0.334  0.625  1.0
  Fe  Fe13  1  0.750  0.857  0.999  1.0
  B  B14  1  0.750  0.261  0.818  1.0
  B  B15  1  0.250  0.632  0.575  1.0
  B  B16  1  0.750  0.702  0.880  1.0
  B  B17  1  0.250  0.298  0.120  1.0
  B  B18  1  0.750  0.368  0.425  1.0
  B  B19  1  0.250  0.739  0.182  1.0
  O  O20  1  0.750  0.261  0.907  1.0
  O  O21  1  0.250  0.484  0.584  1.0
  O  O22  1  0.750  0.384  0.748  1.0
  O  O23  1  0.250  0.871  0.201  1.0
  O  O24  1  0.750  0.803  0.351  1.0
  O  O25  1  0.250  0.736  0.492  1.0
  O  O26  1  0.250  0.677  0.652  1.0
  O  O27  1  0.750  0.023  0.059  1.0
  O  O28  1  0.750  0.631  0.817  1.0
  O  O29  1  0.750  0.639  0.972  1.0
  O  O30  1  0.250  0.146  0.143  1.0
  O  O31  1  0.750  0.095  0.290  1.0
  O  O32  1  0.750  0.949  0.568  1.0
  O  O33  1  0.250  0.051  0.432  1.0
  O  O34  1  0.250  0.905  0.710  1.0
  O  O35  1  0.750  0.854  0.857  1.0
  O  O36  1  0.250  0.361  0.028  1.0
  O  O37  1  0.250  0.369  0.183  1.0
  O  O38  1  0.250  0.977  0.941  1.0
  O  O39  1  0.750  0.323  0.348  1.0
  O  O40  1  0.750  0.264  0.508  1.0
  O  O41  1  0.250  0.197  0.649  1.0
  O  O42  1  0.750  0.129  0.799  1.0
  O  O43  1  0.250  0.616  0.252  1.0
  O  O44  1  0.750  0.516  0.416  1.0
  O  O45  1  0.250  0.739  0.093  1.0
[/CIF]
.