The crystal structure described by LiFeSiO4 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-73°. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Fe(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-74°. 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 six equivalent Li(1)O4 tetrahedra, corners with six equivalent Si(1)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Si site, Si(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with six equivalent Fe(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Si(2) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Fe(2), and one Si(2) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. is represented by the CIF file [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.960
_cell_length_b   4.960
_cell_length_c   6.254
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.851
_symmetry_Int_Tables_number   1
_cell_volume   141.782
_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
  Fe  Fe0  1  1.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.328  0.672  0.750  1.0
  Li  Li3  1  0.672  0.328  0.250  1.0
  O  O4  1  0.235  0.765  0.464  1.0
  O  O5  1  0.765  0.235  0.536  1.0
  O  O6  1  0.766  0.711  0.750  1.0
  O  O7  1  0.289  0.234  0.750  1.0
  O  O8  1  0.765  0.235  0.964  1.0
  O  O9  1  0.235  0.765  0.036  1.0
  O  O10  1  0.234  0.289  0.250  1.0
  O  O11  1  0.711  0.766  0.250  1.0
  Si  Si12  1  0.653  0.347  0.750  1.0
  Si  Si13  1  0.347  0.653  0.250  1.0
[/CIF]
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The crystal structure described by LiFeSiO4 crystallizes in the orthorhombic Pbcn space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-73°. In the second Li site, Li(2) is bonded to two equivalent O(4) and two equivalent O(6) atoms to form distorted LiO4 tetrahedra that share corners with six equivalent Fe(2)O6 octahedra, corners with two equivalent Si(1)O4 tetrahedra, and  an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 70-74°. 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 six equivalent Li(1)O4 tetrahedra, corners with six equivalent Si(1)O4 tetrahedra, and edges with two equivalent Fe(2)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(2), one O(3), one O(4), one O(5), and two equivalent O(6) atoms to form FeO6 octahedra that share corners with three equivalent Li(1)O4 tetrahedra, corners with three equivalent Li(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, corners with three equivalent Si(2)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(4) atom to form SiO4 tetrahedra that share corners with three equivalent Fe(1)O6 octahedra, corners with three equivalent Fe(2)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 48-54°. In the second Si site, Si(2) is bonded to two equivalent O(5) and two equivalent O(6) atoms to form SiO4 tetrahedra that share corners with six equivalent Fe(2)O6 octahedra, corners with two equivalent Li(1)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 50-54°. There are six inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the third O site, O(3) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Si(1) atom. In the fifth O site, O(5) is bonded in a trigonal planar geometry to one Li(1), one Fe(2), and one Si(2) atom. In the sixth O site, O(6) is bonded to one Li(2), two equivalent Fe(2), and one Si(2) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. is represented by the CIF file [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.960
_cell_length_b   4.960
_cell_length_c   6.254
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.851
_symmetry_Int_Tables_number   1
_cell_volume   141.782
_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
  Fe  Fe0  1  1.000  0.000  0.500  1.0
  Fe  Fe1  1  0.000  0.000  0.000  1.0
  Li  Li2  1  0.328  0.672  0.750  1.0
  Li  Li3  1  0.672  0.328  0.250  1.0
  O  O4  1  0.235  0.765  0.464  1.0
  O  O5  1  0.765  0.235  0.536  1.0
  O  O6  1  0.766  0.711  0.750  1.0
  O  O7  1  0.289  0.234  0.750  1.0
  O  O8  1  0.765  0.235  0.964  1.0
  O  O9  1  0.235  0.765  0.036  1.0
  O  O10  1  0.234  0.289  0.250  1.0
  O  O11  1  0.711  0.766  0.250  1.0
  Si  Si12  1  0.653  0.347  0.750  1.0
  Si  Si13  1  0.347  0.653  0.250  1.0
[/CIF]
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