The crystal structure described by LiFeSiO4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)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 one O(1), one O(10), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-73°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-72°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom 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(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Si site, Si(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form SiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the third O site, O(3) is bonded to one Li(2), one Fe(1), one Fe(3), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Fe(1), one Fe(3), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Fe(3), and one Si(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Si(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Si(3) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Si(3) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Fe(2), one Fe(3), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the twelfth O site, O(12) is bonded to one Li(3), one Fe(2), one Fe(3), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. is represented by the CIF file [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.904
_cell_length_b   4.904
_cell_length_c   6.137
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.642
_symmetry_Int_Tables_number   1
_cell_volume   136.184
_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  0.244  0.744  0.000  1.0
  Fe  Fe1  1  0.244  0.744  0.500  1.0
  Li  Li2  1  0.914  0.075  0.750  1.0
  Li  Li3  1  0.575  0.414  0.250  1.0
  O  O4  1  0.009  0.979  0.035  1.0
  O  O5  1  0.479  0.509  0.965  1.0
  O  O6  1  0.479  0.030  0.750  1.0
  O  O7  1  0.958  0.509  0.750  1.0
  O  O8  1  0.479  0.509  0.535  1.0
  O  O9  1  0.009  0.979  0.465  1.0
  O  O10  1  0.009  0.458  0.250  1.0
  O  O11  1  0.530  0.979  0.250  1.0
  Si  Si12  1  0.592  0.396  0.750  1.0
  Si  Si13  1  0.896  0.092  0.250  1.0
[/CIF]
.
The crystal structure described by LiFeSiO4 crystallizes in the orthorhombic Pna2_1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(2), one O(5), one O(6), and one O(9) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)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 one O(1), one O(10), one O(3), and one O(4) atom to form distorted LiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and  an edgeedge with one Si(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-73°. In the third Li site, Li(3) is bonded to one O(11), one O(12), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and  an edgeedge with one Si(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 69-72°. There are three inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), one O(4), one O(5), and one O(6) atom 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(2)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the second Fe site, Fe(2) is bonded to one O(10), one O(11), one O(12), one O(5), one O(6), and one O(8) atom to form FeO6 octahedra that share  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(3)O6 octahedra. In the third Fe site, Fe(3) is bonded to one O(11), one O(12), one O(3), one O(4), one O(7), and one O(9) atom to form FeO6 octahedra that share  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Si(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with three equivalent Li(3)O4 tetrahedra, corners with three equivalent Si(3)O4 tetrahedra,  an edgeedge with one Fe(1)O6 octahedra, and  an edgeedge with one Fe(2)O6 octahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(3)O6 octahedra, corners with two equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(2)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the second Si site, Si(2) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(2)O6 octahedra, corners with two equivalent Fe(3)O6 octahedra, corners with three equivalent Fe(1)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(3)O4 tetrahedra, and  an edgeedge with one Li(2)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. In the third Si site, Si(3) is bonded to one O(10), one O(11), one O(12), and one O(9) atom to form SiO4 tetrahedra that share corners with three equivalent Fe(2)O6 octahedra, corners with three equivalent Fe(3)O6 octahedra,  a cornercorner with one Li(1)O4 tetrahedra,  a cornercorner with one Li(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-54°. There are twelve inequivalent O sites. In the first O site, O(1) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. In the second O site, O(2) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the third O site, O(3) is bonded to one Li(2), one Fe(1), one Fe(3), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the fourth O site, O(4) is bonded to one Li(2), one Fe(1), one Fe(3), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the fifth O site, O(5) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the sixth O site, O(6) is bonded to one Li(1), one Fe(1), one Fe(2), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the seventh O site, O(7) is bonded in a trigonal planar geometry to one Li(3), one Fe(3), and one Si(1) atom. In the eighth O site, O(8) is bonded in a trigonal planar geometry to one Li(3), one Fe(2), and one Si(2) atom. In the ninth O site, O(9) is bonded in a trigonal planar geometry to one Li(1), one Fe(3), and one Si(3) atom. In the tenth O site, O(10) is bonded in a trigonal planar geometry to one Li(2), one Fe(2), and one Si(3) atom. In the eleventh O site, O(11) is bonded to one Li(3), one Fe(2), one Fe(3), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. In the twelfth O site, O(12) is bonded to one Li(3), one Fe(2), one Fe(3), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLiFe2Si tetrahedra. is represented by the CIF file [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.904
_cell_length_b   4.904
_cell_length_c   6.137
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   112.642
_symmetry_Int_Tables_number   1
_cell_volume   136.184
_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  0.244  0.744  0.000  1.0
  Fe  Fe1  1  0.244  0.744  0.500  1.0
  Li  Li2  1  0.914  0.075  0.750  1.0
  Li  Li3  1  0.575  0.414  0.250  1.0
  O  O4  1  0.009  0.979  0.035  1.0
  O  O5  1  0.479  0.509  0.965  1.0
  O  O6  1  0.479  0.030  0.750  1.0
  O  O7  1  0.958  0.509  0.750  1.0
  O  O8  1  0.479  0.509  0.535  1.0
  O  O9  1  0.009  0.979  0.465  1.0
  O  O10  1  0.009  0.458  0.250  1.0
  O  O11  1  0.530  0.979  0.250  1.0
  Si  Si12  1  0.592  0.396  0.750  1.0
  Si  Si13  1  0.896  0.092  0.250  1.0
[/CIF]
.