The compound described by Li4Fe(BO3)2 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(18), one O(24), one O(8), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(14)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(9)O4 tetrahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(17), one O(23), one O(7), and two equivalent O(10) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(13)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(10)O4 tetrahedra, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(19), one O(21), one O(5), and two equivalent O(11) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(15)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(11)O4 tetrahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(20), one O(22), one O(6), and two equivalent O(12) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(16)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(12)O4 tetrahedra, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(19), one O(21), one O(3), and two equivalent O(13) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(13)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(20), one O(22), one O(4), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(10)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(14)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(18), one O(2), one O(24), and two equivalent O(15) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(12)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, corners with two equivalent Li(7)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(15)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the eighth Li site, Li(8) is bonded to one O(1), one O(17), one O(23), and two equivalent O(16) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(11)O4 tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(16)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the ninth Li site, Li(9) is bonded to one O(3), one O(9), and two equivalent O(18) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Li(9)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, corners with two equivalent Li(7)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-80°. In the tenth Li site, Li(10) is bonded to one O(10), one O(4), and two equivalent O(17) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(10)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the eleventh Li site, Li(11) is bonded to one O(1), one O(11), and two equivalent O(19) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(11)O4 tetrahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, corners with two equivalent Li(5)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the twelfth Li site, Li(12) is bonded to one O(12), one O(2), and two equivalent O(20) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(12)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, corners with two equivalent Li(6)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-79°. In the thirteenth Li site, Li(13) is bonded to one O(13), one O(7), and two equivalent O(21) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(13)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-79°. In the fourteenth Li site, Li(14) is bonded to one O(14), one O(8), and two equivalent O(22) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(14)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the fifteenth Li site, Li(15) is bonded to one O(15), one O(5), and two equivalent O(24) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(15)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the sixteenth Li site, Li(16) is bonded to one O(16), one O(6), and two equivalent O(23) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Li(16)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-80°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(15), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Li(10)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(7)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(14)O4 tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(16), one O(9), two equivalent O(1), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(8)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(13), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(13)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(4)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(17) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(12), one O(18), and one O(2) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(19), one O(3), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(20), and one O(4) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(21), and one O(5) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(22), and one O(6) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(13), one O(23), and one O(7) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(14), one O(24), and one O(8) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(11), one Li(8), two equivalent Fe(3), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(12), one Li(7), two equivalent Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(5), one Li(9), two equivalent Fe(4), and one B(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(10), one Li(6), two equivalent Fe(2), and one B(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(15), one Li(3), two equivalent Fe(2), and one B(5) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(16), one Li(4), two equivalent Fe(4), and one B(6) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(13), one Li(2), two equivalent Fe(1), and one B(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(14), two equivalent Fe(3), and one B(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(9), two equivalent Li(1), one Fe(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(10), two equivalent Li(2), one Fe(1), and one B(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(11), two equivalent Li(3), one Fe(2), and one B(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(12), two equivalent Li(4), one Fe(4), and one B(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Li(13), two equivalent Li(5), one Fe(4), and one B(7) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Li(14), two equivalent Li(6), one Fe(2), and one B(8) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(15), two equivalent Li(7), one Fe(1), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(16), two equivalent Li(8), one Fe(3), and one B(6) atom. In the seventeenth O site, O(17) is bonded to one Li(2), one Li(8), two equivalent Li(10), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(7), two equivalent Li(9), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(5), two equivalent Li(11), and one B(3) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twentieth O site, O(20) is bonded to one Li(4), one Li(6), two equivalent Li(12), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-first O site, O(21) is bonded to one Li(3), one Li(5), two equivalent Li(13), and one B(5) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-second O site, O(22) is bonded to one Li(4), one Li(6), two equivalent Li(14), and one B(6) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-third O site, O(23) is bonded to one Li(2), one Li(8), two equivalent Li(16), and one B(7) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-fourth O site, O(24) is bonded to one Li(1), one Li(7), two equivalent Li(15), and one B(8) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. is represented by the CIF card [CIF]
data_Li4Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.325
_cell_length_b   7.953
_cell_length_c   9.375
_cell_angle_alpha   89.887
_cell_angle_beta   89.217
_cell_angle_gamma   89.364
_symmetry_Int_Tables_number   1
_cell_volume   247.885
_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
  B  B0  1  0.513  0.764  0.199  1.0
  B  B1  1  0.001  0.264  0.301  1.0
  B  B2  1  0.999  0.736  0.699  1.0
  B  B3  1  0.488  0.236  0.801  1.0
  Fe  Fe4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
  Li  Li6  1  0.500  0.169  0.058  1.0
  Li  Li7  1  0.001  0.669  0.442  1.0
  Li  Li8  1  0.999  0.331  0.558  1.0
  Li  Li9  1  0.501  0.831  0.942  1.0
  Li  Li10  1  0.001  0.002  0.205  1.0
  Li  Li11  1  0.507  0.502  0.296  1.0
  Li  Li12  1  0.493  0.498  0.704  1.0
  Li  Li13  1  0.999  0.998  0.795  1.0
  O  O14  1  0.524  0.617  0.112  1.0
  O  O15  1  0.002  0.116  0.388  1.0
  O  O16  1  0.998  0.884  0.612  1.0
  O  O17  1  0.476  0.383  0.888  1.0
  O  O18  1  0.992  0.247  0.154  1.0
  O  O19  1  0.504  0.746  0.346  1.0
  O  O20  1  0.495  0.254  0.654  1.0
  O  O21  1  0.009  0.753  0.846  1.0
  O  O22  1  0.506  0.918  0.135  1.0
  O  O23  1  0.009  0.418  0.365  1.0
  O  O24  1  0.991  0.582  0.635  1.0
  O  O25  1  0.494  0.082  0.865  1.0
[/CIF]
.
The compound described by Li4Fe(BO3)2 crystallizes in the triclinic P1 space group. There are sixteen inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(18), one O(24), one O(8), and two equivalent O(9) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(14)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(1)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(9)O4 tetrahedra, and  an edgeedge with one Li(7)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(17), one O(23), one O(7), and two equivalent O(10) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(13)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(2)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(10)O4 tetrahedra, and  an edgeedge with one Li(8)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(19), one O(21), one O(5), and two equivalent O(11) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(15)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, corners with two equivalent Li(3)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(11)O4 tetrahedra, and  an edgeedge with one Li(5)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(20), one O(22), one O(6), and two equivalent O(12) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(16)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Li(4)O5 trigonal bipyramids, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(12)O4 tetrahedra, and  an edgeedge with one Li(6)O5 trigonal bipyramid. In the fifth Li site, Li(5) is bonded to one O(19), one O(21), one O(3), and two equivalent O(13) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(5)O5 trigonal bipyramids, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(13)O4 tetrahedra, and  an edgeedge with one Li(3)O5 trigonal bipyramid. In the sixth Li site, Li(6) is bonded to one O(20), one O(22), one O(4), and two equivalent O(14) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(10)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(6)O5 trigonal bipyramids, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(14)O4 tetrahedra, and  an edgeedge with one Li(4)O5 trigonal bipyramid. In the seventh Li site, Li(7) is bonded to one O(18), one O(2), one O(24), and two equivalent O(15) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(12)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, corners with two equivalent Li(7)O5 trigonal bipyramids, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(15)O4 tetrahedra, and  an edgeedge with one Li(1)O5 trigonal bipyramid. In the eighth Li site, Li(8) is bonded to one O(1), one O(17), one O(23), and two equivalent O(16) atoms to form distorted LiO5 trigonal bipyramids that share  a cornercorner with one Li(11)O4 tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(8)O5 trigonal bipyramids, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(16)O4 tetrahedra, and  an edgeedge with one Li(2)O5 trigonal bipyramid. In the ninth Li site, Li(9) is bonded to one O(3), one O(9), and two equivalent O(18) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Li(9)O4 tetrahedra,  a cornercorner with one Li(5)O5 trigonal bipyramid, corners with two equivalent Li(7)O5 trigonal bipyramids, and edges with two equivalent Li(1)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-80°. In the tenth Li site, Li(10) is bonded to one O(10), one O(4), and two equivalent O(17) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(10)O4 tetrahedra,  a cornercorner with one Li(6)O5 trigonal bipyramid, corners with two equivalent Li(8)O5 trigonal bipyramids, and edges with two equivalent Li(2)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the eleventh Li site, Li(11) is bonded to one O(1), one O(11), and two equivalent O(19) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(11)O4 tetrahedra,  a cornercorner with one Li(8)O5 trigonal bipyramid, corners with two equivalent Li(5)O5 trigonal bipyramids, and edges with two equivalent Li(3)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the twelfth Li site, Li(12) is bonded to one O(12), one O(2), and two equivalent O(20) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(12)O4 tetrahedra,  a cornercorner with one Li(7)O5 trigonal bipyramid, corners with two equivalent Li(6)O5 trigonal bipyramids, and edges with two equivalent Li(4)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-79°. In the thirteenth Li site, Li(13) is bonded to one O(13), one O(7), and two equivalent O(21) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(4)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with two equivalent Li(13)O4 tetrahedra,  a cornercorner with one Li(2)O5 trigonal bipyramid, corners with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-79°. In the fourteenth Li site, Li(14) is bonded to one O(14), one O(8), and two equivalent O(22) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with two equivalent Li(14)O4 tetrahedra,  a cornercorner with one Li(1)O5 trigonal bipyramid, corners with two equivalent Li(4)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the fifteenth Li site, Li(15) is bonded to one O(15), one O(5), and two equivalent O(24) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with two equivalent Li(15)O4 tetrahedra,  a cornercorner with one Li(3)O5 trigonal bipyramid, corners with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(7)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-78°. In the sixteenth Li site, Li(16) is bonded to one O(16), one O(6), and two equivalent O(23) atoms to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(4)O6 octahedra, corners with two equivalent Li(16)O4 tetrahedra,  a cornercorner with one Li(4)O5 trigonal bipyramid, corners with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(8)O5 trigonal bipyramids. The corner-sharing octahedral tilt angles range from 22-80°. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(15), two equivalent O(2), and two equivalent O(7) atoms to form FeO6 octahedra that share  a cornercorner with one Li(10)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra, corners with two equivalent Li(12)O4 tetrahedra, corners with two equivalent Li(13)O4 tetrahedra, edges with two equivalent Fe(1)O6 octahedra, edges with two equivalent Li(2)O5 trigonal bipyramids, and edges with two equivalent Li(7)O5 trigonal bipyramids. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), two equivalent O(4), and two equivalent O(5) atoms to form FeO6 octahedra that share  a cornercorner with one Li(11)O4 tetrahedra,  a cornercorner with one Li(14)O4 tetrahedra, corners with two equivalent Li(10)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, edges with two equivalent Fe(2)O6 octahedra, edges with two equivalent Li(3)O5 trigonal bipyramids, and edges with two equivalent Li(6)O5 trigonal bipyramids. In the third Fe site, Fe(3) is bonded to one O(16), one O(9), two equivalent O(1), and two equivalent O(8) atoms to form FeO6 octahedra that share  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(11)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, edges with two equivalent Fe(3)O6 octahedra, edges with two equivalent Li(1)O5 trigonal bipyramids, and edges with two equivalent Li(8)O5 trigonal bipyramids. In the fourth Fe site, Fe(4) is bonded to one O(12), one O(13), two equivalent O(3), and two equivalent O(6) atoms to form FeO6 octahedra that share  a cornercorner with one Li(12)O4 tetrahedra,  a cornercorner with one Li(13)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra, edges with two equivalent Fe(4)O6 octahedra, edges with two equivalent Li(4)O5 trigonal bipyramids, and edges with two equivalent Li(5)O5 trigonal bipyramids. There are eight inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(11), and one O(17) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(12), one O(18), and one O(2) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(19), one O(3), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(10), one O(20), and one O(4) atom. In the fifth B site, B(5) is bonded in a trigonal planar geometry to one O(15), one O(21), and one O(5) atom. In the sixth B site, B(6) is bonded in a trigonal planar geometry to one O(16), one O(22), and one O(6) atom. In the seventh B site, B(7) is bonded in a trigonal planar geometry to one O(13), one O(23), and one O(7) atom. In the eighth B site, B(8) is bonded in a trigonal planar geometry to one O(14), one O(24), and one O(8) atom. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(11), one Li(8), two equivalent Fe(3), and one B(1) atom. In the second O site, O(2) is bonded in a 5-coordinate geometry to one Li(12), one Li(7), two equivalent Fe(1), and one B(2) atom. In the third O site, O(3) is bonded in a 5-coordinate geometry to one Li(5), one Li(9), two equivalent Fe(4), and one B(3) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(10), one Li(6), two equivalent Fe(2), and one B(4) atom. In the fifth O site, O(5) is bonded in a 5-coordinate geometry to one Li(15), one Li(3), two equivalent Fe(2), and one B(5) atom. In the sixth O site, O(6) is bonded in a 5-coordinate geometry to one Li(16), one Li(4), two equivalent Fe(4), and one B(6) atom. In the seventh O site, O(7) is bonded in a 5-coordinate geometry to one Li(13), one Li(2), two equivalent Fe(1), and one B(7) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(14), two equivalent Fe(3), and one B(8) atom. In the ninth O site, O(9) is bonded in a 5-coordinate geometry to one Li(9), two equivalent Li(1), one Fe(3), and one B(3) atom. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(10), two equivalent Li(2), one Fe(1), and one B(4) atom. In the eleventh O site, O(11) is bonded in a 5-coordinate geometry to one Li(11), two equivalent Li(3), one Fe(2), and one B(1) atom. In the twelfth O site, O(12) is bonded in a 5-coordinate geometry to one Li(12), two equivalent Li(4), one Fe(4), and one B(2) atom. In the thirteenth O site, O(13) is bonded in a 5-coordinate geometry to one Li(13), two equivalent Li(5), one Fe(4), and one B(7) atom. In the fourteenth O site, O(14) is bonded in a 5-coordinate geometry to one Li(14), two equivalent Li(6), one Fe(2), and one B(8) atom. In the fifteenth O site, O(15) is bonded in a 5-coordinate geometry to one Li(15), two equivalent Li(7), one Fe(1), and one B(5) atom. In the sixteenth O site, O(16) is bonded in a 5-coordinate geometry to one Li(16), two equivalent Li(8), one Fe(3), and one B(6) atom. In the seventeenth O site, O(17) is bonded to one Li(2), one Li(8), two equivalent Li(10), and one B(1) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the eighteenth O site, O(18) is bonded to one Li(1), one Li(7), two equivalent Li(9), and one B(2) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the nineteenth O site, O(19) is bonded to one Li(3), one Li(5), two equivalent Li(11), and one B(3) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twentieth O site, O(20) is bonded to one Li(4), one Li(6), two equivalent Li(12), and one B(4) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-first O site, O(21) is bonded to one Li(3), one Li(5), two equivalent Li(13), and one B(5) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-second O site, O(22) is bonded to one Li(4), one Li(6), two equivalent Li(14), and one B(6) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-third O site, O(23) is bonded to one Li(2), one Li(8), two equivalent Li(16), and one B(7) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. In the twenty-fourth O site, O(24) is bonded to one Li(1), one Li(7), two equivalent Li(15), and one B(8) atom to form a mixture of distorted corner and edge-sharing OLi4B trigonal bipyramids. is represented by the CIF card [CIF]
data_Li4Fe(BO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.325
_cell_length_b   7.953
_cell_length_c   9.375
_cell_angle_alpha   89.887
_cell_angle_beta   89.217
_cell_angle_gamma   89.364
_symmetry_Int_Tables_number   1
_cell_volume   247.885
_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
  B  B0  1  0.513  0.764  0.199  1.0
  B  B1  1  0.001  0.264  0.301  1.0
  B  B2  1  0.999  0.736  0.699  1.0
  B  B3  1  0.488  0.236  0.801  1.0
  Fe  Fe4  1  1.000  0.500  1.000  1.0
  Fe  Fe5  1  0.500  1.000  0.500  1.0
  Li  Li6  1  0.500  0.169  0.058  1.0
  Li  Li7  1  0.001  0.669  0.442  1.0
  Li  Li8  1  0.999  0.331  0.558  1.0
  Li  Li9  1  0.501  0.831  0.942  1.0
  Li  Li10  1  0.001  0.002  0.205  1.0
  Li  Li11  1  0.507  0.502  0.296  1.0
  Li  Li12  1  0.493  0.498  0.704  1.0
  Li  Li13  1  0.999  0.998  0.795  1.0
  O  O14  1  0.524  0.617  0.112  1.0
  O  O15  1  0.002  0.116  0.388  1.0
  O  O16  1  0.998  0.884  0.612  1.0
  O  O17  1  0.476  0.383  0.888  1.0
  O  O18  1  0.992  0.247  0.154  1.0
  O  O19  1  0.504  0.746  0.346  1.0
  O  O20  1  0.495  0.254  0.654  1.0
  O  O21  1  0.009  0.753  0.846  1.0
  O  O22  1  0.506  0.918  0.135  1.0
  O  O23  1  0.009  0.418  0.365  1.0
  O  O24  1  0.991  0.582  0.635  1.0
  O  O25  1  0.494  0.082  0.865  1.0
[/CIF]
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