The crystal structure described by Li3Mn3FeO8 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(12), one O(14), one O(15), one O(2), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-54°. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(16), one O(2), one O(6), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-50°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(14), one O(16), one O(2), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. In the fourth Li site, Li(4) is bonded to one O(1), one O(13), one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-53°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(13), one O(3), one O(4), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-52°. In the sixth Li site, Li(6) is bonded to one O(1), one O(10), one O(13), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-53°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(14), one O(4), one O(6), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-55°. In the second Mn site, Mn(2) is bonded to one O(1), one O(16), one O(4), one O(6), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-49°. In the third Mn site, Mn(3) is bonded to one O(1), one O(14), one O(16), one O(6), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-55°. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(12), one O(13), one O(2), one O(3), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(13), one O(15), one O(2), and one O(3) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-54°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-51°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(5), one Li(6), one Mn(1), one Mn(2), and one Mn(3) atom to form edge-sharing OLi3Mn3 octahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(4), one Mn(5), and one Mn(6) atom to form edge-sharing OLi3Mn3 octahedra. In the third O site, O(3) is bonded to one Li(4), one Li(5), one Mn(4), one Mn(5), and one Fe(1) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(15)Li2Mn2Fe square pyramid, corners with two equivalent O(11)Li2Mn2Fe square pyramids, corners with three equivalent O(8)Li2Mn2Fe square pyramids,  a cornercorner with one O(5)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(7)Li2Mn2Fe square pyramid, and  an edgeedge with one O(5)Li2Mn2Fe trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(5), one Li(6), one Mn(1), one Mn(2), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(7)Li2Mn2Fe square pyramid,  a cornercorner with one O(8)Li2Mn2Fe square pyramid, corners with two equivalent O(9)Li2Mn2Fe square pyramids,  a cornercorner with one O(14)Li2Mn2Fe trigonal bipyramid,  a cornercorner with one O(16)Li2Mn2Fe trigonal bipyramid, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(7)Li2Mn2Fe square pyramid,  an edgeedge with one O(8)Li2Mn2Fe square pyramid,  an edgeedge with one O(3)Li2Mn2Fe trigonal bipyramid, and  an edgeedge with one O(5)Li2Mn2Fe trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Mn(4), one Mn(6), and one Fe(1) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share  a cornercorner with one O(11)Li2Mn2Fe square pyramid,  a cornercorner with one O(15)Li2Mn2Fe square pyramid, corners with two equivalent O(12)Li2Mn2Fe square pyramids, corners with three equivalent O(7)Li2Mn2Fe square pyramids,  a cornercorner with one O(3)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(8)Li2Mn2Fe square pyramid, and  an edgeedge with one O(3)Li2Mn2Fe trigonal bipyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Li(6), one Mn(1), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(8)Li2Mn2Fe square pyramid,  a cornercorner with one O(9)Li2Mn2Fe square pyramid,  a cornercorner with one O(16)Li2Mn2Fe trigonal bipyramid, corners with two equivalent O(14)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(5)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(8)Li2Mn2Fe square pyramid, and  an edgeedge with one O(3)Li2Mn2Fe trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(7)Li2Mn2Fe square pyramid,  a cornercorner with one O(9)Li2Mn2Fe square pyramid,  a cornercorner with one O(14)Li2Mn2Fe trigonal bipyramid, corners with two equivalent O(16)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(3)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(7)Li2Mn2Fe square pyramid, and  an edgeedge with one O(5)Li2Mn2Fe trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Fe(2) atom to form distorted OLi2Mn2Fe square pyramids that share  a cornercorner with one O(7)Li2Mn2Fe square pyramid,  a cornercorner with one O(8)Li2Mn2Fe square pyramid, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with three equivalent O(15)Li2Mn2Fe square pyramids,  a cornercorner with one O(14)Li2Mn2Fe trigonal bipyramid,  a cornercorner with one O(16)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Fe square pyramid,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(14)Li2Mn2Fe trigonal bipyramid, and  an edgeedge with one O(16)Li2Mn2Fe trigonal bipyramid. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(5), one Li(6), one Mn(5), one Mn(6), and one Fe(1) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Mn(4), one Mn(5), and one Fe(2) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(15)Li2Mn2Fe square pyramid,  a cornercorner with one O(5)Li2Mn2Fe trigonal bipyramid, corners with two equivalent O(3)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(16)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(15)Li2Mn2Fe square pyramid,  an edgeedge with one O(9)Li2Mn2Fe square pyramid, and  an edgeedge with one O(14)Li2Mn2Fe trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Mn(4), one Mn(6), and one Fe(2) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(11)Li2Mn2Fe square pyramid,  a cornercorner with one O(15)Li2Mn2Fe square pyramid,  a cornercorner with one O(3)Li2Mn2Fe trigonal bipyramid, corners with two equivalent O(5)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(14)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Fe square pyramid,  an edgeedge with one O(15)Li2Mn2Fe square pyramid,  an edgeedge with one O(9)Li2Mn2Fe square pyramid, and  an edgeedge with one O(16)Li2Mn2Fe trigonal bipyramid. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Mn(4), one Mn(5), and one Mn(6) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(3), and one Fe(2) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(8)Li2Mn2Fe square pyramid,  a cornercorner with one O(9)Li2Mn2Fe square pyramid, corners with two equivalent O(7)Li2Mn2Fe square pyramids, corners with three equivalent O(12)Li2Mn2Fe square pyramids,  a cornercorner with one O(16)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Fe square pyramid,  an edgeedge with one O(15)Li2Mn2Fe square pyramid,  an edgeedge with one O(9)Li2Mn2Fe square pyramid, and  an edgeedge with one O(16)Li2Mn2Fe trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one Mn(5), one Mn(6), and one Fe(2) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(11)Li2Mn2Fe square pyramid,  a cornercorner with one O(12)Li2Mn2Fe square pyramid, corners with three equivalent O(9)Li2Mn2Fe square pyramids,  a cornercorner with one O(3)Li2Mn2Fe trigonal bipyramid,  a cornercorner with one O(5)Li2Mn2Fe trigonal bipyramid, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Fe square pyramid,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(14)Li2Mn2Fe trigonal bipyramid, and  an edgeedge with one O(16)Li2Mn2Fe trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Fe(2) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(7)Li2Mn2Fe square pyramid,  a cornercorner with one O(9)Li2Mn2Fe square pyramid, corners with two equivalent O(8)Li2Mn2Fe square pyramids, corners with three equivalent O(11)Li2Mn2Fe square pyramids,  a cornercorner with one O(14)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(15)Li2Mn2Fe square pyramid,  an edgeedge with one O(9)Li2Mn2Fe square pyramid, and  an edgeedge with one O(14)Li2Mn2Fe trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3Mn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.806
_cell_length_c   9.509
_cell_angle_alpha   90.601
_cell_angle_beta   91.490
_cell_angle_gamma   60.118
_symmetry_Int_Tables_number   1
_cell_volume   285.602
_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  0.156  0.183  0.556  1.0
  Li  Li1  1  0.648  0.180  0.553  1.0
  Li  Li2  1  0.168  0.665  0.556  1.0
  Li  Li3  1  0.836  0.342  0.058  1.0
  Li  Li4  1  0.355  0.820  0.060  1.0
  Li  Li5  1  0.826  0.821  0.057  1.0
  Mn  Mn6  1  0.168  0.170  0.288  1.0
  Mn  Mn7  1  0.658  0.173  0.287  1.0
  Mn  Mn8  1  0.165  0.669  0.289  1.0
  Mn  Mn9  1  0.839  0.328  0.786  1.0
  Mn  Mn10  1  0.344  0.827  0.784  1.0
  Mn  Mn11  1  0.838  0.826  0.782  1.0
  Fe  Fe12  1  0.348  0.319  0.006  1.0
  Fe  Fe13  1  0.654  0.681  0.512  1.0
  O  O14  1  0.981  0.000  0.182  1.0
  O  O15  1  0.970  0.011  0.674  1.0
  O  O16  1  0.173  0.142  0.905  1.0
  O  O17  1  0.498  0.024  0.160  1.0
  O  O18  1  0.683  0.129  0.906  1.0
  O  O19  1  0.346  0.343  0.399  1.0
  O  O20  1  0.047  0.474  0.161  1.0
  O  O21  1  0.504  0.469  0.149  1.0
  O  O22  1  0.813  0.342  0.406  1.0
  O  O23  1  0.167  0.668  0.895  1.0
  O  O24  1  0.517  0.528  0.654  1.0
  O  O25  1  0.961  0.537  0.645  1.0
  O  O26  1  0.710  0.644  0.900  1.0
  O  O27  1  0.303  0.857  0.410  1.0
  O  O28  1  0.520  0.965  0.660  1.0
  O  O29  1  0.803  0.863  0.410  1.0
[/CIF]
.
The crystal structure described by Li3Mn3FeO8 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(12), one O(14), one O(15), one O(2), one O(6), and one O(9) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(6)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Mn(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-54°. In the second Li site, Li(2) is bonded to one O(11), one O(15), one O(16), one O(2), one O(6), and one O(9) atom to form LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra, corners with three equivalent Mn(5)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Mn(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-50°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(14), one O(16), one O(2), and one O(6) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with three equivalent Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and  a faceface with one Mn(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-53°. In the fourth Li site, Li(4) is bonded to one O(1), one O(13), one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Mn(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-53°. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(13), one O(3), one O(4), and one O(8) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra, corners with three equivalent Mn(2)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(6)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Mn(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-52°. In the sixth Li site, Li(6) is bonded to one O(1), one O(10), one O(13), one O(4), one O(5), and one O(7) atom to form distorted LiO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with three equivalent Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and  a faceface with one Mn(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-53°. There are six inequivalent Mn sites. In the first Mn site, Mn(1) is bonded to one O(1), one O(14), one O(4), one O(6), one O(7), and one O(9) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(6)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  a faceface with one Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-55°. In the second Mn site, Mn(2) is bonded to one O(1), one O(16), one O(4), one O(6), one O(8), and one O(9) atom to form MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(5)O6 octahedra,  an edgeedge with one Li(4)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(3)O6 octahedra, and  a faceface with one Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-49°. In the third Mn site, Mn(3) is bonded to one O(1), one O(14), one O(16), one O(6), one O(7), and one O(8) atom to form distorted MnO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Li(4)O6 octahedra,  an edgeedge with one Li(5)O6 octahedra,  an edgeedge with one Li(6)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Mn(1)O6 octahedra, edges with two equivalent Mn(2)O6 octahedra, and  a faceface with one Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 8-55°. In the fourth Mn site, Mn(4) is bonded to one O(11), one O(12), one O(13), one O(2), one O(3), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(3)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and  a faceface with one Li(4)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-56°. In the fifth Mn site, Mn(5) is bonded to one O(10), one O(11), one O(13), one O(15), one O(2), and one O(3) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(6)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(6)O6 octahedra, and  a faceface with one Li(5)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-54°. In the sixth Mn site, Mn(6) is bonded to one O(10), one O(12), one O(13), one O(15), one O(2), and one O(5) atom to form MnO6 octahedra that share corners with two equivalent Li(4)O6 octahedra, corners with two equivalent Li(5)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with three equivalent Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Mn(4)O6 octahedra, edges with two equivalent Mn(5)O6 octahedra, and  a faceface with one Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 6-51°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(10), one O(3), one O(4), one O(5), one O(7), and one O(8) atom to form FeO6 octahedra that share corners with two equivalent Mn(4)O6 octahedra, corners with two equivalent Mn(5)O6 octahedra, corners with two equivalent Mn(6)O6 octahedra,  an edgeedge with one Mn(1)O6 octahedra,  an edgeedge with one Mn(2)O6 octahedra,  an edgeedge with one Mn(3)O6 octahedra, edges with two equivalent Li(4)O6 octahedra, edges with two equivalent Li(5)O6 octahedra, and edges with two equivalent Li(6)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-56°. In the second Fe site, Fe(2) is bonded to one O(11), one O(12), one O(14), one O(15), one O(16), and one O(9) atom to form FeO6 octahedra that share corners with two equivalent Mn(1)O6 octahedra, corners with two equivalent Mn(2)O6 octahedra, corners with two equivalent Mn(3)O6 octahedra,  an edgeedge with one Mn(4)O6 octahedra,  an edgeedge with one Mn(5)O6 octahedra,  an edgeedge with one Mn(6)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, and edges with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 46-55°. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded to one Li(4), one Li(5), one Li(6), one Mn(1), one Mn(2), and one Mn(3) atom to form edge-sharing OLi3Mn3 octahedra. In the second O site, O(2) is bonded to one Li(1), one Li(2), one Li(3), one Mn(4), one Mn(5), and one Mn(6) atom to form edge-sharing OLi3Mn3 octahedra. In the third O site, O(3) is bonded to one Li(4), one Li(5), one Mn(4), one Mn(5), and one Fe(1) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(15)Li2Mn2Fe square pyramid, corners with two equivalent O(11)Li2Mn2Fe square pyramids, corners with three equivalent O(8)Li2Mn2Fe square pyramids,  a cornercorner with one O(5)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(7)Li2Mn2Fe square pyramid, and  an edgeedge with one O(5)Li2Mn2Fe trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(5), one Li(6), one Mn(1), one Mn(2), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(7)Li2Mn2Fe square pyramid,  a cornercorner with one O(8)Li2Mn2Fe square pyramid, corners with two equivalent O(9)Li2Mn2Fe square pyramids,  a cornercorner with one O(14)Li2Mn2Fe trigonal bipyramid,  a cornercorner with one O(16)Li2Mn2Fe trigonal bipyramid, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(7)Li2Mn2Fe square pyramid,  an edgeedge with one O(8)Li2Mn2Fe square pyramid,  an edgeedge with one O(3)Li2Mn2Fe trigonal bipyramid, and  an edgeedge with one O(5)Li2Mn2Fe trigonal bipyramid. In the fifth O site, O(5) is bonded to one Li(4), one Li(6), one Mn(4), one Mn(6), and one Fe(1) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share  a cornercorner with one O(11)Li2Mn2Fe square pyramid,  a cornercorner with one O(15)Li2Mn2Fe square pyramid, corners with two equivalent O(12)Li2Mn2Fe square pyramids, corners with three equivalent O(7)Li2Mn2Fe square pyramids,  a cornercorner with one O(3)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(8)Li2Mn2Fe square pyramid, and  an edgeedge with one O(3)Li2Mn2Fe trigonal bipyramid. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one Mn(1), one Mn(2), and one Mn(3) atom. In the seventh O site, O(7) is bonded to one Li(4), one Li(6), one Mn(1), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(8)Li2Mn2Fe square pyramid,  a cornercorner with one O(9)Li2Mn2Fe square pyramid,  a cornercorner with one O(16)Li2Mn2Fe trigonal bipyramid, corners with two equivalent O(14)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(5)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(8)Li2Mn2Fe square pyramid, and  an edgeedge with one O(3)Li2Mn2Fe trigonal bipyramid. In the eighth O site, O(8) is bonded to one Li(4), one Li(5), one Mn(2), one Mn(3), and one Fe(1) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(7)Li2Mn2Fe square pyramid,  a cornercorner with one O(9)Li2Mn2Fe square pyramid,  a cornercorner with one O(14)Li2Mn2Fe trigonal bipyramid, corners with two equivalent O(16)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(3)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(1)Li3Mn3 octahedra,  an edgeedge with one O(4)Li2Mn2Fe square pyramid,  an edgeedge with one O(7)Li2Mn2Fe square pyramid, and  an edgeedge with one O(5)Li2Mn2Fe trigonal bipyramid. In the ninth O site, O(9) is bonded to one Li(1), one Li(2), one Mn(1), one Mn(2), and one Fe(2) atom to form distorted OLi2Mn2Fe square pyramids that share  a cornercorner with one O(7)Li2Mn2Fe square pyramid,  a cornercorner with one O(8)Li2Mn2Fe square pyramid, corners with two equivalent O(4)Li2Mn2Fe square pyramids, corners with three equivalent O(15)Li2Mn2Fe square pyramids,  a cornercorner with one O(14)Li2Mn2Fe trigonal bipyramid,  a cornercorner with one O(16)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Fe square pyramid,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(14)Li2Mn2Fe trigonal bipyramid, and  an edgeedge with one O(16)Li2Mn2Fe trigonal bipyramid. In the tenth O site, O(10) is bonded in a 5-coordinate geometry to one Li(5), one Li(6), one Mn(5), one Mn(6), and one Fe(1) atom. In the eleventh O site, O(11) is bonded to one Li(2), one Li(3), one Mn(4), one Mn(5), and one Fe(2) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(12)Li2Mn2Fe square pyramid,  a cornercorner with one O(15)Li2Mn2Fe square pyramid,  a cornercorner with one O(5)Li2Mn2Fe trigonal bipyramid, corners with two equivalent O(3)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(16)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(15)Li2Mn2Fe square pyramid,  an edgeedge with one O(9)Li2Mn2Fe square pyramid, and  an edgeedge with one O(14)Li2Mn2Fe trigonal bipyramid. In the twelfth O site, O(12) is bonded to one Li(1), one Li(3), one Mn(4), one Mn(6), and one Fe(2) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(11)Li2Mn2Fe square pyramid,  a cornercorner with one O(15)Li2Mn2Fe square pyramid,  a cornercorner with one O(3)Li2Mn2Fe trigonal bipyramid, corners with two equivalent O(5)Li2Mn2Fe trigonal bipyramids, corners with three equivalent O(14)Li2Mn2Fe trigonal bipyramids, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Fe square pyramid,  an edgeedge with one O(15)Li2Mn2Fe square pyramid,  an edgeedge with one O(9)Li2Mn2Fe square pyramid, and  an edgeedge with one O(16)Li2Mn2Fe trigonal bipyramid. In the thirteenth O site, O(13) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Mn(4), one Mn(5), and one Mn(6) atom. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(3), one Mn(1), one Mn(3), and one Fe(2) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(8)Li2Mn2Fe square pyramid,  a cornercorner with one O(9)Li2Mn2Fe square pyramid, corners with two equivalent O(7)Li2Mn2Fe square pyramids, corners with three equivalent O(12)Li2Mn2Fe square pyramids,  a cornercorner with one O(16)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Fe square pyramid,  an edgeedge with one O(15)Li2Mn2Fe square pyramid,  an edgeedge with one O(9)Li2Mn2Fe square pyramid, and  an edgeedge with one O(16)Li2Mn2Fe trigonal bipyramid. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(2), one Mn(5), one Mn(6), and one Fe(2) atom to form OLi2Mn2Fe square pyramids that share  a cornercorner with one O(11)Li2Mn2Fe square pyramid,  a cornercorner with one O(12)Li2Mn2Fe square pyramid, corners with three equivalent O(9)Li2Mn2Fe square pyramids,  a cornercorner with one O(3)Li2Mn2Fe trigonal bipyramid,  a cornercorner with one O(5)Li2Mn2Fe trigonal bipyramid, edges with two equivalent O(2)Li3Mn3 octahedra,  an edgeedge with one O(11)Li2Mn2Fe square pyramid,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(14)Li2Mn2Fe trigonal bipyramid, and  an edgeedge with one O(16)Li2Mn2Fe trigonal bipyramid. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(3), one Mn(2), one Mn(3), and one Fe(2) atom to form distorted OLi2Mn2Fe trigonal bipyramids that share  a cornercorner with one O(4)Li2Mn2Fe square pyramid,  a cornercorner with one O(7)Li2Mn2Fe square pyramid,  a cornercorner with one O(9)Li2Mn2Fe square pyramid, corners with two equivalent O(8)Li2Mn2Fe square pyramids, corners with three equivalent O(11)Li2Mn2Fe square pyramids,  a cornercorner with one O(14)Li2Mn2Fe trigonal bipyramid,  an edgeedge with one O(1)Li3Mn3 octahedra,  an edgeedge with one O(2)Li3Mn3 octahedra,  an edgeedge with one O(12)Li2Mn2Fe square pyramid,  an edgeedge with one O(15)Li2Mn2Fe square pyramid,  an edgeedge with one O(9)Li2Mn2Fe square pyramid, and  an edgeedge with one O(14)Li2Mn2Fe trigonal bipyramid. is represented by the CIF card [CIF]
data_Li3Mn3FeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.968
_cell_length_b   5.806
_cell_length_c   9.509
_cell_angle_alpha   90.601
_cell_angle_beta   91.490
_cell_angle_gamma   60.118
_symmetry_Int_Tables_number   1
_cell_volume   285.602
_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  0.156  0.183  0.556  1.0
  Li  Li1  1  0.648  0.180  0.553  1.0
  Li  Li2  1  0.168  0.665  0.556  1.0
  Li  Li3  1  0.836  0.342  0.058  1.0
  Li  Li4  1  0.355  0.820  0.060  1.0
  Li  Li5  1  0.826  0.821  0.057  1.0
  Mn  Mn6  1  0.168  0.170  0.288  1.0
  Mn  Mn7  1  0.658  0.173  0.287  1.0
  Mn  Mn8  1  0.165  0.669  0.289  1.0
  Mn  Mn9  1  0.839  0.328  0.786  1.0
  Mn  Mn10  1  0.344  0.827  0.784  1.0
  Mn  Mn11  1  0.838  0.826  0.782  1.0
  Fe  Fe12  1  0.348  0.319  0.006  1.0
  Fe  Fe13  1  0.654  0.681  0.512  1.0
  O  O14  1  0.981  0.000  0.182  1.0
  O  O15  1  0.970  0.011  0.674  1.0
  O  O16  1  0.173  0.142  0.905  1.0
  O  O17  1  0.498  0.024  0.160  1.0
  O  O18  1  0.683  0.129  0.906  1.0
  O  O19  1  0.346  0.343  0.399  1.0
  O  O20  1  0.047  0.474  0.161  1.0
  O  O21  1  0.504  0.469  0.149  1.0
  O  O22  1  0.813  0.342  0.406  1.0
  O  O23  1  0.167  0.668  0.895  1.0
  O  O24  1  0.517  0.528  0.654  1.0
  O  O25  1  0.961  0.537  0.645  1.0
  O  O26  1  0.710  0.644  0.900  1.0
  O  O27  1  0.303  0.857  0.410  1.0
  O  O28  1  0.520  0.965  0.660  1.0
  O  O29  1  0.803  0.863  0.410  1.0
[/CIF]
.