The compound described by Li3(FeO3)2 crystallizes in the orthorhombic Pnn2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted pentagonal planar geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi3Fe2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.944
_cell_length_b   4.961
_cell_length_c   8.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.428
_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  0.000  0.000  0.774  1.0
  Li  Li1  1  0.000  0.000  0.069  1.0
  Li  Li2  1  0.000  0.500  0.721  1.0
  Li  Li3  1  0.500  0.000  0.221  1.0
  Li  Li4  1  0.500  0.500  0.274  1.0
  Li  Li5  1  0.500  0.500  0.569  1.0
  Fe  Fe6  1  0.000  0.500  0.101  1.0
  Fe  Fe7  1  0.500  0.000  0.601  1.0
  Fe  Fe8  1  0.000  0.000  0.413  1.0
  Fe  Fe9  1  0.500  0.500  0.913  1.0
  O  O10  1  0.149  0.758  0.248  1.0
  O  O11  1  0.171  0.705  0.927  1.0
  O  O12  1  0.185  0.793  0.587  1.0
  O  O13  1  0.315  0.293  0.087  1.0
  O  O14  1  0.329  0.205  0.427  1.0
  O  O15  1  0.351  0.258  0.748  1.0
  O  O16  1  0.649  0.742  0.748  1.0
  O  O17  1  0.671  0.795  0.427  1.0
  O  O18  1  0.685  0.707  0.087  1.0
  O  O19  1  0.815  0.207  0.587  1.0
  O  O20  1  0.829  0.295  0.927  1.0
  O  O21  1  0.851  0.242  0.248  1.0
[/CIF]
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The compound described by Li3(FeO3)2 crystallizes in the orthorhombic Pnn2 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Fe(1)O6 octahedra, and faces with two equivalent Li(3)O6 octahedra. The corner-sharing octahedral tilt angles range from 45-54°. In the second Li site, Li(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form distorted LiO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Fe(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Fe(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and faces with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-51°. In the third Li site, Li(3) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Fe(1)O6 octahedra,  an edgeedge with one Fe(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Li(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-56°. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with four equivalent Li(3)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Fe(2)O6 octahedra, and faces with two equivalent Li(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 44-51°. In the second Fe site, Fe(2) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(3) atoms to form FeO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Fe(1)O6 octahedra, corners with four equivalent Li(1)O6 octahedra, corners with four equivalent Li(2)O6 octahedra,  an edgeedge with one Li(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with two equivalent Fe(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 41-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi3Fe2 trigonal bipyramids. In the second O site, O(2) is bonded in a distorted pentagonal planar geometry to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(3), one Fe(1), and one Fe(2) atom to form a mixture of distorted edge and corner-sharing OLi3Fe2 trigonal bipyramids. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3(FeO3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.944
_cell_length_b   4.961
_cell_length_c   8.376
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   205.428
_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  0.000  0.000  0.774  1.0
  Li  Li1  1  0.000  0.000  0.069  1.0
  Li  Li2  1  0.000  0.500  0.721  1.0
  Li  Li3  1  0.500  0.000  0.221  1.0
  Li  Li4  1  0.500  0.500  0.274  1.0
  Li  Li5  1  0.500  0.500  0.569  1.0
  Fe  Fe6  1  0.000  0.500  0.101  1.0
  Fe  Fe7  1  0.500  0.000  0.601  1.0
  Fe  Fe8  1  0.000  0.000  0.413  1.0
  Fe  Fe9  1  0.500  0.500  0.913  1.0
  O  O10  1  0.149  0.758  0.248  1.0
  O  O11  1  0.171  0.705  0.927  1.0
  O  O12  1  0.185  0.793  0.587  1.0
  O  O13  1  0.315  0.293  0.087  1.0
  O  O14  1  0.329  0.205  0.427  1.0
  O  O15  1  0.351  0.258  0.748  1.0
  O  O16  1  0.649  0.742  0.748  1.0
  O  O17  1  0.671  0.795  0.427  1.0
  O  O18  1  0.685  0.707  0.087  1.0
  O  O19  1  0.815  0.207  0.587  1.0
  O  O20  1  0.829  0.295  0.927  1.0
  O  O21  1  0.851  0.242  0.248  1.0
[/CIF]
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