The crystal structure described by Li3FeO3 crystallizes in the orthorhombic Pmn2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(5), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(3) atoms. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the sixth Li site, Li(6) is bonded to one O(2), one O(6), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra,  a cornercorner with one O(3)Li4Fe trigonal bipyramid,  a cornercorner with one O(6)Li4Fe trigonal bipyramid,  an edgeedge with one O(2)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe trigonal bipyramid, edges with two equivalent O(3)Li4Fe trigonal bipyramids, and edges with three equivalent O(4)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the second O site, O(2) is bonded to one Li(5), one Li(6), two equivalent Li(2), one Fe(1), and one Fe(2) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(2)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe trigonal bipyramid,  a cornercorner with one O(5)Li4Fe trigonal bipyramid,  an edgeedge with one O(1)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe trigonal bipyramid, edges with two equivalent O(5)Li4Fe trigonal bipyramids, and edges with three equivalent O(6)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the third O site, O(3) is bonded to one Li(1), one Li(5), two equivalent Li(4), and one Fe(2) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe trigonal bipyramids, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids,  an edgeedge with one O(2)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and  an edgeedge with one O(4)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), two equivalent Li(3), and one Fe(2) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe trigonal bipyramids, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, edges with three equivalent O(1)Li4Fe2 octahedra, and  an edgeedge with one O(3)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(6), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids,  an edgeedge with one O(1)Li4Fe2 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, and  an edgeedge with one O(6)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the sixth O site, O(6) is bonded to one Li(2), one Li(6), two equivalent Li(5), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids, edges with three equivalent O(2)Li4Fe2 octahedra, and  an edgeedge with one O(5)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Li3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.574
_cell_length_b   9.083
_cell_length_c   9.085
_cell_angle_alpha   90.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.929
_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  1.000  0.169  0.174  1.0
  Li  Li1  1  0.500  0.331  0.674  1.0
  Li  Li2  1  0.500  0.674  0.330  1.0
  Li  Li3  1  0.000  0.826  0.830  1.0
  Li  Li4  1  0.500  0.091  0.356  1.0
  Li  Li5  1  0.000  0.139  0.594  1.0
  Li  Li6  1  0.500  0.361  0.094  1.0
  Li  Li7  1  0.000  0.409  0.856  1.0
  Li  Li8  1  1.000  0.601  0.141  1.0
  Li  Li9  1  0.500  0.646  0.902  1.0
  Li  Li10  1  1.000  0.855  0.402  1.0
  Li  Li11  1  0.500  0.899  0.641  1.0
  Fe  Fe12  1  0.000  0.616  0.616  1.0
  Fe  Fe13  1  0.500  0.884  0.116  1.0
  Fe  Fe14  1  0.500  0.116  0.884  1.0
  Fe  Fe15  1  1.000  0.384  0.384  1.0
  O  O16  1  0.500  0.097  0.105  1.0
  O  O17  1  0.000  0.403  0.605  1.0
  O  O18  1  0.000  0.604  0.403  1.0
  O  O19  1  0.500  0.896  0.903  1.0
  O  O20  1  0.500  0.110  0.675  1.0
  O  O21  1  0.000  0.176  0.389  1.0
  O  O22  1  0.500  0.324  0.889  1.0
  O  O23  1  1.000  0.390  0.175  1.0
  O  O24  1  1.000  0.614  0.819  1.0
  O  O25  1  0.500  0.680  0.113  1.0
  O  O26  1  0.000  0.820  0.613  1.0
  O  O27  1  0.500  0.886  0.319  1.0
[/CIF]
.
The crystal structure described by Li3FeO3 crystallizes in the orthorhombic Pmn2_1 space group. There are six inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(3), one O(4), and two equivalent O(1) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. In the second Li site, Li(2) is bonded to one O(5), one O(6), and two equivalent O(2) atoms to form a mixture of distorted edge and corner-sharing LiO4 tetrahedra. In the third Li site, Li(3) is bonded to one O(1), one O(5), and two equivalent O(4) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the fourth Li site, Li(4) is bonded in a 4-coordinate geometry to one O(1), one O(4), and two equivalent O(3) atoms. In the fifth Li site, Li(5) is bonded to one O(2), one O(3), and two equivalent O(6) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. In the sixth Li site, Li(6) is bonded to one O(2), one O(6), and two equivalent O(5) atoms to form a mixture of distorted edge and corner-sharing LiO4 trigonal pyramids. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded in a square co-planar geometry to one O(1), one O(2), one O(5), and one O(6) atom. In the second Fe site, Fe(2) is bonded in a square co-planar geometry to one O(1), one O(2), one O(3), and one O(4) atom. There are six inequivalent O sites. In the first O site, O(1) is bonded to one Li(3), one Li(4), two equivalent Li(1), one Fe(1), and one Fe(2) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(1)Li4Fe2 octahedra,  a cornercorner with one O(3)Li4Fe trigonal bipyramid,  a cornercorner with one O(6)Li4Fe trigonal bipyramid,  an edgeedge with one O(2)Li4Fe2 octahedra,  an edgeedge with one O(5)Li4Fe trigonal bipyramid, edges with two equivalent O(3)Li4Fe trigonal bipyramids, and edges with three equivalent O(4)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the second O site, O(2) is bonded to one Li(5), one Li(6), two equivalent Li(2), one Fe(1), and one Fe(2) atom to form distorted OLi4Fe2 octahedra that share corners with two equivalent O(2)Li4Fe2 octahedra,  a cornercorner with one O(4)Li4Fe trigonal bipyramid,  a cornercorner with one O(5)Li4Fe trigonal bipyramid,  an edgeedge with one O(1)Li4Fe2 octahedra,  an edgeedge with one O(3)Li4Fe trigonal bipyramid, edges with two equivalent O(5)Li4Fe trigonal bipyramids, and edges with three equivalent O(6)Li4Fe trigonal bipyramids. The corner-sharing octahedral tilt angles are 54°. In the third O site, O(3) is bonded to one Li(1), one Li(5), two equivalent Li(4), and one Fe(2) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe trigonal bipyramids, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids,  an edgeedge with one O(2)Li4Fe2 octahedra, edges with two equivalent O(1)Li4Fe2 octahedra, and  an edgeedge with one O(4)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 7°. In the fourth O site, O(4) is bonded to one Li(1), one Li(4), two equivalent Li(3), and one Fe(2) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe trigonal bipyramids, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, edges with three equivalent O(1)Li4Fe2 octahedra, and  an edgeedge with one O(3)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 6°. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(6), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(2)Li4Fe2 octahedra, corners with two equivalent O(4)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids,  an edgeedge with one O(1)Li4Fe2 octahedra, edges with two equivalent O(2)Li4Fe2 octahedra, and  an edgeedge with one O(6)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. In the sixth O site, O(6) is bonded to one Li(2), one Li(6), two equivalent Li(5), and one Fe(1) atom to form OLi4Fe trigonal bipyramids that share  a cornercorner with one O(1)Li4Fe2 octahedra, corners with two equivalent O(3)Li4Fe trigonal bipyramids, corners with two equivalent O(5)Li4Fe trigonal bipyramids, corners with two equivalent O(6)Li4Fe trigonal bipyramids, edges with three equivalent O(2)Li4Fe2 octahedra, and  an edgeedge with one O(5)Li4Fe trigonal bipyramid. The corner-sharing octahedral tilt angles are 4°. is represented by the CIF file [CIF]
data_Li3FeO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.574
_cell_length_b   9.083
_cell_length_c   9.085
_cell_angle_alpha   90.002
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   294.929
_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  1.000  0.169  0.174  1.0
  Li  Li1  1  0.500  0.331  0.674  1.0
  Li  Li2  1  0.500  0.674  0.330  1.0
  Li  Li3  1  0.000  0.826  0.830  1.0
  Li  Li4  1  0.500  0.091  0.356  1.0
  Li  Li5  1  0.000  0.139  0.594  1.0
  Li  Li6  1  0.500  0.361  0.094  1.0
  Li  Li7  1  0.000  0.409  0.856  1.0
  Li  Li8  1  1.000  0.601  0.141  1.0
  Li  Li9  1  0.500  0.646  0.902  1.0
  Li  Li10  1  1.000  0.855  0.402  1.0
  Li  Li11  1  0.500  0.899  0.641  1.0
  Fe  Fe12  1  0.000  0.616  0.616  1.0
  Fe  Fe13  1  0.500  0.884  0.116  1.0
  Fe  Fe14  1  0.500  0.116  0.884  1.0
  Fe  Fe15  1  1.000  0.384  0.384  1.0
  O  O16  1  0.500  0.097  0.105  1.0
  O  O17  1  0.000  0.403  0.605  1.0
  O  O18  1  0.000  0.604  0.403  1.0
  O  O19  1  0.500  0.896  0.903  1.0
  O  O20  1  0.500  0.110  0.675  1.0
  O  O21  1  0.000  0.176  0.389  1.0
  O  O22  1  0.500  0.324  0.889  1.0
  O  O23  1  1.000  0.390  0.175  1.0
  O  O24  1  1.000  0.614  0.819  1.0
  O  O25  1  0.500  0.680  0.113  1.0
  O  O26  1  0.000  0.820  0.613  1.0
  O  O27  1  0.500  0.886  0.319  1.0
[/CIF]
.