The material structure described by Li5FeO4 crystallizes in the triclinic P1 space group. There are twenty inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(14), one O(2), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(11)O4 trigonal pyramids, corners with two equivalent Li(19)O4 trigonal pyramids,  an edgeedge with one Li(16)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Fe(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(12), one O(16), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(20)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(15), one O(16), one O(3), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(12)O4 trigonal pyramids,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(15), one O(16), one O(4), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(12)O4 trigonal pyramids,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(2), and one O(7) 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(16)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(16)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(14), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Fe(4)O4 tetrahedra,  an edgeedge with one Li(11)O4 trigonal pyramid, and  an edgeedge with one Li(19)O4 trigonal pyramid. In the eighth Li site, Li(8) is bonded to one O(1), one O(10), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Fe(3)O4 tetrahedra,  an edgeedge with one Li(11)O4 trigonal pyramid, and  an edgeedge with one Li(19)O4 trigonal pyramid. In the ninth Li site, Li(9) is bonded to one O(10), one O(2), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(11)O4 trigonal pyramid. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one O(13), one O(5), one O(6), and one O(9) atom. In the eleventh Li site, Li(11) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(19)O4 trigonal pyramids,  an edgeedge with one Li(7)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Fe(2)O4 tetrahedra. In the twelfth Li site, Li(12) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra, and  an edgeedge with one Li(20)O4 tetrahedra. In the thirteenth Li site, Li(13) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(7), and one O(8) atom. In the fourteenth Li site, Li(14) is bonded to one O(11), one O(12), one O(14), and one O(3) 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(17)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fifteenth Li site, Li(15) is bonded to one O(10), one O(15), one O(16), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Fe(3)O4 tetrahedra, and  an edgeedge with one Li(12)O4 trigonal pyramid. In the sixteenth Li site, Li(16) is bonded to one O(1), one O(13), one O(2), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Fe(3)O4 tetrahedra, and  an edgeedge with one Li(19)O4 trigonal pyramid. In the seventeenth Li site, Li(17) is bonded to one O(11), one O(12), one O(13), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the eighteenth Li site, Li(18) is bonded to one O(15), one O(16), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Fe(3)O4 tetrahedra, and  an edgeedge with one Li(12)O4 trigonal pyramid. In the nineteenth Li site, Li(19) is bonded to one O(1), one O(13), one O(14), and one O(5) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Li(11)O4 trigonal pyramids,  an edgeedge with one Li(16)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  an edgeedge with one Li(8)O4 tetrahedra. In the twentieth Li site, Li(20) is bonded to one O(11), one O(15), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(4)O4 tetrahedra, and  an edgeedge with one Li(12)O4 trigonal pyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, corners with two equivalent Li(12)O4 trigonal pyramids,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(13), one O(14), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, corners with two equivalent Li(19)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra, and  an edgeedge with one Li(11)O4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(15), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(16)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra, and  an edgeedge with one Li(8)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(3), one O(4), and one O(5) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Li(17)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(20)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(16), one Li(19), one Li(5), one Li(6), one Li(8), and one Fe(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(16), one Li(5), one Li(6), one Li(9), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(14), one Li(2), one Li(20), one Li(3), one Li(7), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(17), one Li(2), one Li(20), one Li(4), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(19), one Li(7), one Li(8), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(11), one Li(7), one Li(9), and one Fe(2) atom. In the seventh O site, O(7) is bonded to one Li(12), one Li(13), one Li(15), one Li(3), one Li(5), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(8)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  a cornercorner with one O(12)Li4Fe trigonal bipyramid,  an edgeedge with one O(8)Li5Fe octahedra, and  an edgeedge with one O(10)Li5Fe pentagonal pyramid. The corner-sharing octahedral tilt angles are 49°. In the eighth O site, O(8) is bonded to one Li(12), one Li(13), one Li(18), one Li(4), one Li(6), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  a cornercorner with one O(12)Li4Fe trigonal bipyramid, and  an edgeedge with one O(7)Li5Fe octahedra. The corner-sharing octahedral tilt angles are 49°. In the ninth O site, O(9) is bonded in a 7-coordinate geometry to one Li(10), one Li(16), one Li(18), one Li(6), one Li(8), one Li(9), and one Fe(3) atom. In the tenth O site, O(10) is bonded to one Li(11), one Li(15), one Li(5), one Li(8), one Li(9), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi5Fe pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. In the eleventh O site, O(11) is bonded to one Li(12), one Li(14), one Li(17), one Li(20), and one Fe(4) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(13)Li5Fe octahedra,  a cornercorner with one O(14)Li5Fe octahedra,  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra, and corners with two equivalent O(12)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 60-70°. In the twelfth O site, O(12) is bonded to one Li(13), one Li(14), one Li(17), one Li(2), and one Fe(2) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra, corners with two equivalent O(11)Li4Fe trigonal bipyramids,  an edgeedge with one O(13)Li5Fe octahedra, and  an edgeedge with one O(14)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(10), one Li(16), one Li(17), one Li(19), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(14)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  an edgeedge with one O(14)Li5Fe octahedra, and  an edgeedge with one O(12)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(11), one Li(14), one Li(19), one Li(7), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(13)Li5Fe octahedra,  a cornercorner with one O(10)Li5Fe pentagonal pyramid,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  an edgeedge with one O(13)Li5Fe octahedra, and  an edgeedge with one O(12)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the fifteenth O site, O(15) is bonded in a 7-coordinate geometry to one Li(12), one Li(15), one Li(18), one Li(20), one Li(3), one Li(4), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 7-coordinate geometry to one Li(13), one Li(15), one Li(18), one Li(2), one Li(3), one Li(4), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.621
_cell_length_b   6.828
_cell_length_c   11.031
_cell_angle_alpha   89.482
_cell_angle_beta   77.513
_cell_angle_gamma   89.636
_symmetry_Int_Tables_number   1
_cell_volume   413.320
_cell_formula_units_Z   4
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  0.898  0.246  0.697  1.0
  Li  Li1  1  0.978  0.256  0.346  1.0
  Li  Li2  1  0.901  0.980  0.200  1.0
  Li  Li3  1  0.895  0.529  0.195  1.0
  Li  Li4  1  0.740  0.980  0.916  1.0
  Li  Li5  1  0.687  0.535  0.937  1.0
  Li  Li6  1  0.806  0.022  0.556  1.0
  Li  Li7  1  0.618  0.750  0.790  1.0
  Li  Li8  1  0.492  0.246  0.832  1.0
  Li  Li9  1  0.494  0.516  0.662  1.0
  Li  Li10  1  0.393  0.966  0.697  1.0
  Li  Li11  1  0.517  0.751  0.179  1.0
  Li  Li12  1  0.449  0.261  0.231  1.0
  Li  Li13  1  0.216  0.975  0.426  1.0
  Li  Li14  1  0.326  0.035  0.063  1.0
  Li  Li15  1  0.086  0.470  0.807  1.0
  Li  Li16  1  0.183  0.523  0.442  1.0
  Li  Li17  1  0.306  0.469  0.068  1.0
  Li  Li18  1  0.012  0.744  0.653  1.0
  Li  Li19  1  0.112  0.747  0.296  1.0
  Fe  Fe20  1  0.830  0.253  0.050  1.0
  Fe  Fe21  1  0.325  0.242  0.558  1.0
  Fe  Fe22  1  0.180  0.761  0.936  1.0
  Fe  Fe23  1  0.676  0.738  0.434  1.0
  O  O24  1  0.911  0.734  0.858  1.0
  O  O25  1  0.835  0.271  0.878  1.0
  O  O26  1  0.890  0.962  0.376  1.0
  O  O27  1  0.895  0.537  0.365  1.0
  O  O28  1  0.649  0.764  0.615  1.0
  O  O29  1  0.585  0.226  0.645  1.0
  O  O30  1  0.641  0.028  0.110  1.0
  O  O31  1  0.626  0.474  0.115  1.0
  O  O32  1  0.380  0.532  0.876  1.0
  O  O33  1  0.406  0.966  0.879  1.0
  O  O34  1  0.397  0.745  0.363  1.0
  O  O35  1  0.299  0.252  0.393  1.0
  O  O36  1  0.158  0.473  0.629  1.0
  O  O37  1  0.119  0.021  0.615  1.0
  O  O38  1  0.146  0.753  0.114  1.0
  O  O39  1  0.095  0.250  0.133  1.0
[/CIF]
.
The material structure described by Li5FeO4 crystallizes in the triclinic P1 space group. There are twenty inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(13), one O(14), one O(2), and one O(6) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(11)O4 trigonal pyramids, corners with two equivalent Li(19)O4 trigonal pyramids,  an edgeedge with one Li(16)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Fe(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(12), one O(16), one O(3), and one O(4) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(20)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(4)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(15), one O(16), one O(3), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(12)O4 trigonal pyramids,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(15), one O(16), one O(4), and one O(8) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(12)O4 trigonal pyramids,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Fe(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fifth Li site, Li(5) is bonded to one O(1), one O(10), one O(2), and one O(7) 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(16)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(1), one O(2), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(16)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Fe(1)O4 tetrahedra. In the seventh Li site, Li(7) is bonded to one O(14), one O(3), one O(5), and one O(6) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Fe(4)O4 tetrahedra,  an edgeedge with one Li(11)O4 trigonal pyramid, and  an edgeedge with one Li(19)O4 trigonal pyramid. In the eighth Li site, Li(8) is bonded to one O(1), one O(10), one O(5), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Fe(3)O4 tetrahedra,  an edgeedge with one Li(11)O4 trigonal pyramid, and  an edgeedge with one Li(19)O4 trigonal pyramid. In the ninth Li site, Li(9) is bonded to one O(10), one O(2), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(16)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Fe(3)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra, and  an edgeedge with one Li(11)O4 trigonal pyramid. In the tenth Li site, Li(10) is bonded in a 4-coordinate geometry to one O(13), one O(5), one O(6), and one O(9) atom. In the eleventh Li site, Li(11) is bonded to one O(10), one O(14), one O(5), and one O(6) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(19)O4 trigonal pyramids,  an edgeedge with one Li(7)O4 tetrahedra,  an edgeedge with one Li(8)O4 tetrahedra,  an edgeedge with one Li(9)O4 tetrahedra, and  an edgeedge with one Fe(2)O4 tetrahedra. In the twelfth Li site, Li(12) is bonded to one O(11), one O(15), one O(7), and one O(8) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra, and  an edgeedge with one Li(20)O4 tetrahedra. In the thirteenth Li site, Li(13) is bonded in a 4-coordinate geometry to one O(12), one O(16), one O(7), and one O(8) atom. In the fourteenth Li site, Li(14) is bonded to one O(11), one O(12), one O(14), and one O(3) 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(17)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the fifteenth Li site, Li(15) is bonded to one O(10), one O(15), one O(16), and one O(7) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra,  an edgeedge with one Fe(3)O4 tetrahedra, and  an edgeedge with one Li(12)O4 trigonal pyramid. In the sixteenth Li site, Li(16) is bonded to one O(1), one O(13), one O(2), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Fe(2)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(8)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Fe(3)O4 tetrahedra, and  an edgeedge with one Li(19)O4 trigonal pyramid. In the seventeenth Li site, Li(17) is bonded to one O(11), one O(12), one O(13), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Fe(4)O4 tetrahedra,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(20)O4 tetrahedra,  an edgeedge with one Fe(2)O4 tetrahedra, and  an edgeedge with one Li(2)O4 trigonal pyramid. In the eighteenth Li site, Li(18) is bonded to one O(15), one O(16), one O(8), and one O(9) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Fe(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(6)O4 tetrahedra,  an edgeedge with one Fe(3)O4 tetrahedra, and  an edgeedge with one Li(12)O4 trigonal pyramid. In the nineteenth Li site, Li(19) is bonded to one O(1), one O(13), one O(14), and one O(5) atom to form distorted LiO4 trigonal pyramids that share  a cornercorner with one Li(14)O4 tetrahedra,  a cornercorner with one Li(17)O4 tetrahedra,  a cornercorner with one Li(5)O4 tetrahedra,  a cornercorner with one Li(6)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Fe(2)O4 tetrahedra, corners with two equivalent Li(11)O4 trigonal pyramids,  an edgeedge with one Li(16)O4 tetrahedra,  an edgeedge with one Li(7)O4 tetrahedra, and  an edgeedge with one Li(8)O4 tetrahedra. In the twentieth Li site, Li(20) is bonded to one O(11), one O(15), one O(3), and one O(4) atom to form LiO4 tetrahedra that share  a cornercorner with one Li(15)O4 tetrahedra,  a cornercorner with one Li(18)O4 tetrahedra,  a cornercorner with one Li(7)O4 tetrahedra,  a cornercorner with one Fe(3)O4 tetrahedra,  a cornercorner with one Fe(4)O4 tetrahedra, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Fe(4)O4 tetrahedra, and  an edgeedge with one Li(12)O4 trigonal pyramid. There are four inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(16), one O(2), one O(7), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(15)O4 tetrahedra, corners with two equivalent Li(18)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, corners with two equivalent Li(12)O4 trigonal pyramids,  an edgeedge with one Li(3)O4 tetrahedra,  an edgeedge with one Li(4)O4 tetrahedra,  an edgeedge with one Li(5)O4 tetrahedra, and  an edgeedge with one Li(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(12), one O(13), one O(14), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(16)O4 tetrahedra,  a cornercorner with one Li(9)O4 tetrahedra, corners with two equivalent Li(7)O4 tetrahedra,  a cornercorner with one Li(2)O4 trigonal pyramid, corners with two equivalent Li(19)O4 trigonal pyramids,  an edgeedge with one Li(1)O4 tetrahedra,  an edgeedge with one Li(14)O4 tetrahedra,  an edgeedge with one Li(17)O4 tetrahedra, and  an edgeedge with one Li(11)O4 trigonal pyramid. In the third Fe site, Fe(3) is bonded to one O(1), one O(10), one O(15), and one O(9) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Li(6)O4 tetrahedra, corners with two equivalent Li(9)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid,  an edgeedge with one Li(15)O4 tetrahedra,  an edgeedge with one Li(16)O4 tetrahedra,  an edgeedge with one Li(18)O4 tetrahedra, and  an edgeedge with one Li(8)O4 tetrahedra. In the fourth Fe site, Fe(4) is bonded to one O(11), one O(3), one O(4), and one O(5) atom to form FeO4 tetrahedra that share  a cornercorner with one Li(20)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra,  a cornercorner with one Li(4)O4 tetrahedra,  a cornercorner with one Li(8)O4 tetrahedra, corners with two equivalent Li(14)O4 tetrahedra, corners with two equivalent Li(17)O4 tetrahedra,  a cornercorner with one Li(11)O4 trigonal pyramid,  a cornercorner with one Li(12)O4 trigonal pyramid,  a cornercorner with one Li(19)O4 trigonal pyramid, corners with two equivalent Li(2)O4 trigonal pyramids,  an edgeedge with one Li(20)O4 tetrahedra, and  an edgeedge with one Li(7)O4 tetrahedra. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a 6-coordinate geometry to one Li(16), one Li(19), one Li(5), one Li(6), one Li(8), and one Fe(3) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(1), one Li(16), one Li(5), one Li(6), one Li(9), and one Fe(1) atom. In the third O site, O(3) is bonded in a 6-coordinate geometry to one Li(14), one Li(2), one Li(20), one Li(3), one Li(7), and one Fe(4) atom. In the fourth O site, O(4) is bonded in a 5-coordinate geometry to one Li(17), one Li(2), one Li(20), one Li(4), and one Fe(4) atom. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(10), one Li(11), one Li(19), one Li(7), one Li(8), and one Fe(4) atom. In the sixth O site, O(6) is bonded in a 6-coordinate geometry to one Li(1), one Li(10), one Li(11), one Li(7), one Li(9), and one Fe(2) atom. In the seventh O site, O(7) is bonded to one Li(12), one Li(13), one Li(15), one Li(3), one Li(5), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(8)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  a cornercorner with one O(12)Li4Fe trigonal bipyramid,  an edgeedge with one O(8)Li5Fe octahedra, and  an edgeedge with one O(10)Li5Fe pentagonal pyramid. The corner-sharing octahedral tilt angles are 49°. In the eighth O site, O(8) is bonded to one Li(12), one Li(13), one Li(18), one Li(4), one Li(6), and one Fe(1) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  a cornercorner with one O(12)Li4Fe trigonal bipyramid, and  an edgeedge with one O(7)Li5Fe octahedra. The corner-sharing octahedral tilt angles are 49°. In the ninth O site, O(9) is bonded in a 7-coordinate geometry to one Li(10), one Li(16), one Li(18), one Li(6), one Li(8), one Li(9), and one Fe(3) atom. In the tenth O site, O(10) is bonded to one Li(11), one Li(15), one Li(5), one Li(8), one Li(9), and one Fe(3) atom to form a mixture of distorted corner and edge-sharing OLi5Fe pentagonal pyramids. The corner-sharing octahedral tilt angles are 50°. In the eleventh O site, O(11) is bonded to one Li(12), one Li(14), one Li(17), one Li(20), and one Fe(4) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(13)Li5Fe octahedra,  a cornercorner with one O(14)Li5Fe octahedra,  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra, and corners with two equivalent O(12)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles range from 60-70°. In the twelfth O site, O(12) is bonded to one Li(13), one Li(14), one Li(17), one Li(2), and one Fe(2) atom to form distorted OLi4Fe trigonal bipyramids that share  a cornercorner with one O(7)Li5Fe octahedra,  a cornercorner with one O(8)Li5Fe octahedra, corners with two equivalent O(11)Li4Fe trigonal bipyramids,  an edgeedge with one O(13)Li5Fe octahedra, and  an edgeedge with one O(14)Li5Fe octahedra. The corner-sharing octahedral tilt angles range from 46-50°. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(10), one Li(16), one Li(17), one Li(19), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(14)Li5Fe octahedra,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  an edgeedge with one O(14)Li5Fe octahedra, and  an edgeedge with one O(12)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the fourteenth O site, O(14) is bonded to one Li(1), one Li(11), one Li(14), one Li(19), one Li(7), and one Fe(2) atom to form distorted OLi5Fe octahedra that share  a cornercorner with one O(13)Li5Fe octahedra,  a cornercorner with one O(10)Li5Fe pentagonal pyramid,  a cornercorner with one O(11)Li4Fe trigonal bipyramid,  an edgeedge with one O(13)Li5Fe octahedra, and  an edgeedge with one O(12)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 42°. In the fifteenth O site, O(15) is bonded in a 7-coordinate geometry to one Li(12), one Li(15), one Li(18), one Li(20), one Li(3), one Li(4), and one Fe(3) atom. In the sixteenth O site, O(16) is bonded in a 7-coordinate geometry to one Li(13), one Li(15), one Li(18), one Li(2), one Li(3), one Li(4), and one Fe(1) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li5FeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.621
_cell_length_b   6.828
_cell_length_c   11.031
_cell_angle_alpha   89.482
_cell_angle_beta   77.513
_cell_angle_gamma   89.636
_symmetry_Int_Tables_number   1
_cell_volume   413.320
_cell_formula_units_Z   4
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  0.898  0.246  0.697  1.0
  Li  Li1  1  0.978  0.256  0.346  1.0
  Li  Li2  1  0.901  0.980  0.200  1.0
  Li  Li3  1  0.895  0.529  0.195  1.0
  Li  Li4  1  0.740  0.980  0.916  1.0
  Li  Li5  1  0.687  0.535  0.937  1.0
  Li  Li6  1  0.806  0.022  0.556  1.0
  Li  Li7  1  0.618  0.750  0.790  1.0
  Li  Li8  1  0.492  0.246  0.832  1.0
  Li  Li9  1  0.494  0.516  0.662  1.0
  Li  Li10  1  0.393  0.966  0.697  1.0
  Li  Li11  1  0.517  0.751  0.179  1.0
  Li  Li12  1  0.449  0.261  0.231  1.0
  Li  Li13  1  0.216  0.975  0.426  1.0
  Li  Li14  1  0.326  0.035  0.063  1.0
  Li  Li15  1  0.086  0.470  0.807  1.0
  Li  Li16  1  0.183  0.523  0.442  1.0
  Li  Li17  1  0.306  0.469  0.068  1.0
  Li  Li18  1  0.012  0.744  0.653  1.0
  Li  Li19  1  0.112  0.747  0.296  1.0
  Fe  Fe20  1  0.830  0.253  0.050  1.0
  Fe  Fe21  1  0.325  0.242  0.558  1.0
  Fe  Fe22  1  0.180  0.761  0.936  1.0
  Fe  Fe23  1  0.676  0.738  0.434  1.0
  O  O24  1  0.911  0.734  0.858  1.0
  O  O25  1  0.835  0.271  0.878  1.0
  O  O26  1  0.890  0.962  0.376  1.0
  O  O27  1  0.895  0.537  0.365  1.0
  O  O28  1  0.649  0.764  0.615  1.0
  O  O29  1  0.585  0.226  0.645  1.0
  O  O30  1  0.641  0.028  0.110  1.0
  O  O31  1  0.626  0.474  0.115  1.0
  O  O32  1  0.380  0.532  0.876  1.0
  O  O33  1  0.406  0.966  0.879  1.0
  O  O34  1  0.397  0.745  0.363  1.0
  O  O35  1  0.299  0.252  0.393  1.0
  O  O36  1  0.158  0.473  0.629  1.0
  O  O37  1  0.119  0.021  0.615  1.0
  O  O38  1  0.146  0.753  0.114  1.0
  O  O39  1  0.095  0.250  0.133  1.0
[/CIF]
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