The compound described by Li3Fe(BO3)2 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(10), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(11), one O(4), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(7), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(11), one O(12), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), and one O(4) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Li(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(3) 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(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(5), and one O(6) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(2), and one B(2) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(3)Li3B tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, and corners with two equivalent O(6)Li2FeB tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(5), and one B(1) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra, and  an edgeedge with one O(8)Li3B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Fe(1), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra and  a cornercorner with one O(8)Li3B trigonal pyramid. 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 Li(3), and one B(3) atom. In the sixth O site, O(6) is bonded to one Li(2), one Li(6), one Fe(2), and one B(3) atom to form OLi2FeB tetrahedra that share  a cornercorner with one O(3)Li3B tetrahedra and corners with two equivalent O(1)Li2FeB tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Li(6), and one B(2) atom. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(5), and one B(4) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(4)Li2FeB tetrahedra and  an edgeedge with one O(3)Li3B tetrahedra. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Fe(1), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Li3Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.039
_cell_length_b   6.428
_cell_length_c   8.047
_cell_angle_alpha   73.881
_cell_angle_beta   89.329
_cell_angle_gamma   89.322
_symmetry_Int_Tables_number   1
_cell_volume   250.355
_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  0.175  0.762  0.888  1.0
  Li  Li1  1  0.824  0.536  0.763  1.0
  Li  Li2  1  0.323  0.597  0.576  1.0
  Li  Li3  1  0.173  0.479  0.245  1.0
  Li  Li4  1  0.677  0.403  0.430  1.0
  Li  Li5  1  0.833  0.240  0.117  1.0
  Fe  Fe6  1  0.352  0.946  0.229  1.0
  Fe  Fe7  1  0.653  0.054  0.775  1.0
  B  B8  1  0.836  0.819  0.416  1.0
  B  B9  1  0.666  0.667  0.074  1.0
  B  B10  1  0.339  0.332  0.929  1.0
  B  B11  1  0.167  0.182  0.589  1.0
  O  O12  1  0.782  0.778  0.914  1.0
  O  O13  1  0.114  0.819  0.409  1.0
  O  O14  1  0.702  0.663  0.534  1.0
  O  O15  1  0.401  0.727  0.104  1.0
  O  O16  1  0.210  0.497  0.817  1.0
  O  O17  1  0.606  0.273  0.900  1.0
  O  O18  1  0.797  0.505  0.188  1.0
  O  O19  1  0.300  0.339  0.472  1.0
  O  O20  1  0.889  0.177  0.594  1.0
  O  O21  1  0.298  0.020  0.718  1.0
  O  O22  1  0.219  0.215  0.085  1.0
  O  O23  1  0.706  0.982  0.288  1.0
[/CIF]
.
The compound described by Li3Fe(BO3)2 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(10), one O(4), and one O(5) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(3), one O(5), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the fourth Li site, Li(4) is bonded to one O(11), one O(4), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(7), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(11), one O(12), one O(6), and one O(7) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(11), one O(12), one O(2), and one O(4) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, and corners with two equivalent Li(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(1), one O(10), one O(6), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, and corners with two equivalent Li(2)O4 tetrahedra. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(12), one O(2), and one O(3) 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(7) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(11), one O(5), and one O(6) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(8), and one O(9) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Fe(2), and one B(2) atom to form distorted OLi2FeB tetrahedra that share  a cornercorner with one O(3)Li3B tetrahedra, corners with two equivalent O(4)Li2FeB tetrahedra, and corners with two equivalent O(6)Li2FeB tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(1), and one B(1) atom. In the third O site, O(3) is bonded to one Li(2), one Li(3), one Li(5), and one B(1) atom to form distorted OLi3B tetrahedra that share  a cornercorner with one O(1)Li2FeB tetrahedra,  a cornercorner with one O(6)Li2FeB tetrahedra, and  an edgeedge with one O(8)Li3B trigonal pyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), one Fe(1), and one B(2) atom to form distorted OLi2FeB tetrahedra that share corners with two equivalent O(1)Li2FeB tetrahedra and  a cornercorner with one O(8)Li3B trigonal pyramid. 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 Li(3), and one B(3) atom. In the sixth O site, O(6) is bonded to one Li(2), one Li(6), one Fe(2), and one B(3) atom to form OLi2FeB tetrahedra that share  a cornercorner with one O(3)Li3B tetrahedra and corners with two equivalent O(1)Li2FeB tetrahedra. In the seventh O site, O(7) is bonded in a rectangular see-saw-like geometry to one Li(4), one Li(5), one Li(6), and one B(2) atom. In the eighth O site, O(8) is bonded to one Li(3), one Li(4), one Li(5), and one B(4) atom to form distorted OLi3B trigonal pyramids that share  a cornercorner with one O(4)Li2FeB tetrahedra and  an edgeedge with one O(3)Li3B tetrahedra. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(5), one Fe(2), and one B(4) atom. In the tenth O site, O(10) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(2), and one B(4) atom. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Fe(1), and one B(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(6), one Fe(1), and one B(1) atom. is represented by the CIF card [CIF]
data_Li3Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.039
_cell_length_b   6.428
_cell_length_c   8.047
_cell_angle_alpha   73.881
_cell_angle_beta   89.329
_cell_angle_gamma   89.322
_symmetry_Int_Tables_number   1
_cell_volume   250.355
_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  0.175  0.762  0.888  1.0
  Li  Li1  1  0.824  0.536  0.763  1.0
  Li  Li2  1  0.323  0.597  0.576  1.0
  Li  Li3  1  0.173  0.479  0.245  1.0
  Li  Li4  1  0.677  0.403  0.430  1.0
  Li  Li5  1  0.833  0.240  0.117  1.0
  Fe  Fe6  1  0.352  0.946  0.229  1.0
  Fe  Fe7  1  0.653  0.054  0.775  1.0
  B  B8  1  0.836  0.819  0.416  1.0
  B  B9  1  0.666  0.667  0.074  1.0
  B  B10  1  0.339  0.332  0.929  1.0
  B  B11  1  0.167  0.182  0.589  1.0
  O  O12  1  0.782  0.778  0.914  1.0
  O  O13  1  0.114  0.819  0.409  1.0
  O  O14  1  0.702  0.663  0.534  1.0
  O  O15  1  0.401  0.727  0.104  1.0
  O  O16  1  0.210  0.497  0.817  1.0
  O  O17  1  0.606  0.273  0.900  1.0
  O  O18  1  0.797  0.505  0.188  1.0
  O  O19  1  0.300  0.339  0.472  1.0
  O  O20  1  0.889  0.177  0.594  1.0
  O  O21  1  0.298  0.020  0.718  1.0
  O  O22  1  0.219  0.215  0.085  1.0
  O  O23  1  0.706  0.982  0.288  1.0
[/CIF]
.