The crystal structure described by Li4Mn3Fe(BO3)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(11), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(12), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(6), one O(8), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(10), one O(11), one O(12), 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(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra, and edges with two equivalent Mn(3)O5 trigonal bipyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(2) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(3) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Mn(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(2), and one B(1) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(2), one Mn(3), one Fe(1), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Mn(1), one Mn(2), and one B(3) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Fe(1), and one B(3) atom. In the tenth O site, O(10) is bonded to one Li(4), one Mn(3), one Fe(1), and one B(1) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Fe(1), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one B(4) atom. is represented by the CIF card [CIF]
data_Li4Mn3Fe(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   6.236
_cell_length_c   9.052
_cell_angle_alpha   105.809
_cell_angle_beta   91.290
_cell_angle_gamma   114.662
_symmetry_Int_Tables_number   1
_cell_volume   255.662
_cell_formula_units_Z   1
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  0.512  0.328  0.883  1.0
  Li  Li1  1  0.014  0.329  0.382  1.0
  Li  Li2  1  0.986  0.672  0.617  1.0
  Li  Li3  1  0.485  0.670  0.118  1.0
  Mn  Mn4  1  0.550  0.766  0.803  1.0
  Mn  Mn5  1  0.950  0.234  0.697  1.0
  Mn  Mn6  1  0.051  0.770  0.303  1.0
  Fe  Fe7  1  0.457  0.235  0.198  1.0
  B  B8  1  0.039  0.740  0.966  1.0
  B  B9  1  0.463  0.264  0.533  1.0
  B  B10  1  0.538  0.737  0.464  1.0
  B  B11  1  0.960  0.259  0.036  1.0
  O  O12  1  0.762  0.703  0.975  1.0
  O  O13  1  0.124  0.676  0.822  1.0
  O  O14  1  0.769  0.174  0.898  1.0
  O  O15  1  0.376  0.323  0.677  1.0
  O  O16  1  0.739  0.297  0.525  1.0
  O  O17  1  0.271  0.178  0.396  1.0
  O  O18  1  0.732  0.826  0.601  1.0
  O  O19  1  0.261  0.702  0.474  1.0
  O  O20  1  0.624  0.675  0.321  1.0
  O  O21  1  0.234  0.829  0.102  1.0
  O  O22  1  0.867  0.318  0.178  1.0
  O  O23  1  0.237  0.295  0.030  1.0
[/CIF]
.
The crystal structure described by Li4Mn3Fe(BO3)4 crystallizes in the triclinic P1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(12), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(2)O5 trigonal bipyramids,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Mn(1)O5 trigonal bipyramid. In the second Li site, Li(2) is bonded to one O(11), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Fe(1)O5 trigonal bipyramids,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Mn(3)O5 trigonal bipyramid. In the third Li site, Li(3) is bonded to one O(2), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(2)O5 trigonal bipyramid,  a cornercorner with one Mn(3)O5 trigonal bipyramid, corners with two equivalent Mn(1)O5 trigonal bipyramids,  an edgeedge with one Li(2)O4 tetrahedra, and  an edgeedge with one Mn(2)O5 trigonal bipyramid. In the fourth Li site, Li(4) is bonded to one O(1), one O(10), one O(12), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Mn(1)O5 trigonal bipyramid,  a cornercorner with one Fe(1)O5 trigonal bipyramid, corners with two equivalent Mn(3)O5 trigonal bipyramids,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Fe(1)O5 trigonal bipyramid. There are three inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(2), one O(3), one O(4), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and edges with two equivalent Mn(2)O5 trigonal bipyramids. In the second Mn site, Mn(2) is bonded to one O(2), one O(3), one O(4), one O(5), and one O(7) atom to form MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, and edges with two equivalent Mn(1)O5 trigonal bipyramids. In the third Mn site, Mn(3) is bonded to one O(10), one O(11), one O(6), one O(8), and one O(9) atom to form distorted MnO5 trigonal bipyramids that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra,  an edgeedge with one Li(2)O4 tetrahedra, and edges with two equivalent Fe(1)O5 trigonal bipyramids. Fe(1) is bonded to one O(10), one O(11), one O(12), 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(4)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra, and edges with two equivalent Mn(3)O5 trigonal bipyramids. There are four inequivalent B sites. In the first B site, B(1) is bonded in a trigonal planar geometry to one O(1), one O(10), and one O(2) atom. In the second B site, B(2) is bonded in a trigonal planar geometry to one O(4), one O(5), and one O(6) atom. In the third B site, B(3) is bonded in a trigonal planar geometry to one O(7), one O(8), and one O(9) atom. In the fourth B site, B(4) is bonded in a trigonal planar geometry to one O(11), one O(12), and one O(3) atom. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Mn(1), and one B(1) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(3), one Mn(1), one Mn(2), and one B(1) atom. In the third O site, O(3) is bonded to one Li(1), one Mn(1), one Mn(2), and one B(4) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(1), one Mn(1), one Mn(2), and one B(2) atom. In the fifth O site, O(5) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(2), and one B(2) atom. In the sixth O site, O(6) is bonded to one Li(2), one Mn(3), one Fe(1), and one B(2) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the seventh O site, O(7) is bonded to one Li(3), one Mn(1), one Mn(2), and one B(3) atom to form distorted edge-sharing OLiMn2B tetrahedra. In the eighth O site, O(8) is bonded in a distorted rectangular see-saw-like geometry to one Li(2), one Li(3), one Mn(3), and one B(3) atom. In the ninth O site, O(9) is bonded in a 4-coordinate geometry to one Li(4), one Mn(3), one Fe(1), and one B(3) atom. In the tenth O site, O(10) is bonded to one Li(4), one Mn(3), one Fe(1), and one B(1) atom to form distorted edge-sharing OLiMnFeB tetrahedra. In the eleventh O site, O(11) is bonded in a 4-coordinate geometry to one Li(2), one Mn(3), one Fe(1), and one B(4) atom. In the twelfth O site, O(12) is bonded in a distorted rectangular see-saw-like geometry to one Li(1), one Li(4), one Fe(1), and one B(4) atom. is represented by the CIF card [CIF]
data_Li4Mn3Fe(BO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.243
_cell_length_b   6.236
_cell_length_c   9.052
_cell_angle_alpha   105.809
_cell_angle_beta   91.290
_cell_angle_gamma   114.662
_symmetry_Int_Tables_number   1
_cell_volume   255.662
_cell_formula_units_Z   1
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  0.512  0.328  0.883  1.0
  Li  Li1  1  0.014  0.329  0.382  1.0
  Li  Li2  1  0.986  0.672  0.617  1.0
  Li  Li3  1  0.485  0.670  0.118  1.0
  Mn  Mn4  1  0.550  0.766  0.803  1.0
  Mn  Mn5  1  0.950  0.234  0.697  1.0
  Mn  Mn6  1  0.051  0.770  0.303  1.0
  Fe  Fe7  1  0.457  0.235  0.198  1.0
  B  B8  1  0.039  0.740  0.966  1.0
  B  B9  1  0.463  0.264  0.533  1.0
  B  B10  1  0.538  0.737  0.464  1.0
  B  B11  1  0.960  0.259  0.036  1.0
  O  O12  1  0.762  0.703  0.975  1.0
  O  O13  1  0.124  0.676  0.822  1.0
  O  O14  1  0.769  0.174  0.898  1.0
  O  O15  1  0.376  0.323  0.677  1.0
  O  O16  1  0.739  0.297  0.525  1.0
  O  O17  1  0.271  0.178  0.396  1.0
  O  O18  1  0.732  0.826  0.601  1.0
  O  O19  1  0.261  0.702  0.474  1.0
  O  O20  1  0.624  0.675  0.321  1.0
  O  O21  1  0.234  0.829  0.102  1.0
  O  O22  1  0.867  0.318  0.178  1.0
  O  O23  1  0.237  0.295  0.030  1.0
[/CIF]
.