The material structure described by LiFeSiO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(8) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), one O(8), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(2)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one Si(1) atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(2), and one Si(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one Si(2) atom. In the eighth O site, O(8) is bonded to two equivalent Li(2), one Fe(2), and one Si(2) atom to form distorted corner-sharing OLi2FeSi tetrahedra. is represented by the CIF file [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   8.032
_cell_length_c   8.414
_cell_angle_alpha   74.606
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.324
_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  0.155  0.148  0.555  1.0
  Li  Li1  1  0.780  0.376  0.032  1.0
  Li  Li2  1  0.280  0.624  0.968  1.0
  Li  Li3  1  0.655  0.852  0.445  1.0
  Fe  Fe4  1  0.076  0.041  0.241  1.0
  Fe  Fe5  1  0.744  0.471  0.677  1.0
  Fe  Fe6  1  0.244  0.529  0.323  1.0
  Fe  Fe7  1  0.576  0.959  0.759  1.0
  Si  Si8  1  0.696  0.247  0.415  1.0
  Si  Si9  1  0.279  0.264  0.879  1.0
  Si  Si10  1  0.779  0.736  0.121  1.0
  Si  Si11  1  0.196  0.753  0.585  1.0
  O  O12  1  0.746  0.059  0.552  1.0
  O  O13  1  0.357  0.154  0.746  1.0
  O  O14  1  0.832  0.220  0.247  1.0
  O  O15  1  0.989  0.349  0.841  1.0
  O  O16  1  0.861  0.389  0.487  1.0
  O  O17  1  0.390  0.302  0.384  1.0
  O  O18  1  0.290  0.133  0.064  1.0
  O  O19  1  0.492  0.423  0.862  1.0
  O  O20  1  0.992  0.577  0.138  1.0
  O  O21  1  0.790  0.867  0.936  1.0
  O  O22  1  0.890  0.698  0.616  1.0
  O  O23  1  0.361  0.611  0.513  1.0
  O  O24  1  0.489  0.651  0.159  1.0
  O  O25  1  0.332  0.780  0.753  1.0
  O  O26  1  0.857  0.846  0.254  1.0
  O  O27  1  0.246  0.941  0.448  1.0
[/CIF]
.
The material structure described by LiFeSiO4 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(5), one O(6), and two equivalent O(1) atoms. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(4), and two equivalent O(8) atoms. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(1), one O(2), one O(3), and one O(7) atom to form FeO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(2)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(4), one O(6), one O(8), and two equivalent O(5) atoms to form distorted FeO5 trigonal bipyramids that share corners with two equivalent Si(2)O4 tetrahedra, corners with three equivalent Si(1)O4 tetrahedra, and corners with two equivalent Fe(2)O5 trigonal bipyramids. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(5), and one O(6) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with three equivalent Fe(2)O5 trigonal bipyramids. In the second Si site, Si(2) is bonded to one O(2), one O(4), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Fe(1)O4 tetrahedra and corners with two equivalent Fe(2)O5 trigonal bipyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded to two equivalent Li(1), one Fe(1), and one Si(1) atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the third O site, O(3) is bonded in a trigonal planar geometry to one Li(2), one Fe(1), and one Si(1) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Si(2) atom. In the fifth O site, O(5) is bonded in a 4-coordinate geometry to one Li(1), two equivalent Fe(2), and one Si(1) atom. In the sixth O site, O(6) is bonded in a trigonal non-coplanar geometry to one Li(1), one Fe(2), and one Si(1) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Fe(1) and one Si(2) atom. In the eighth O site, O(8) is bonded to two equivalent Li(2), one Fe(2), and one Si(2) atom to form distorted corner-sharing OLi2FeSi tetrahedra. is represented by the CIF file [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.146
_cell_length_b   8.032
_cell_length_c   8.414
_cell_angle_alpha   74.606
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   335.324
_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  0.155  0.148  0.555  1.0
  Li  Li1  1  0.780  0.376  0.032  1.0
  Li  Li2  1  0.280  0.624  0.968  1.0
  Li  Li3  1  0.655  0.852  0.445  1.0
  Fe  Fe4  1  0.076  0.041  0.241  1.0
  Fe  Fe5  1  0.744  0.471  0.677  1.0
  Fe  Fe6  1  0.244  0.529  0.323  1.0
  Fe  Fe7  1  0.576  0.959  0.759  1.0
  Si  Si8  1  0.696  0.247  0.415  1.0
  Si  Si9  1  0.279  0.264  0.879  1.0
  Si  Si10  1  0.779  0.736  0.121  1.0
  Si  Si11  1  0.196  0.753  0.585  1.0
  O  O12  1  0.746  0.059  0.552  1.0
  O  O13  1  0.357  0.154  0.746  1.0
  O  O14  1  0.832  0.220  0.247  1.0
  O  O15  1  0.989  0.349  0.841  1.0
  O  O16  1  0.861  0.389  0.487  1.0
  O  O17  1  0.390  0.302  0.384  1.0
  O  O18  1  0.290  0.133  0.064  1.0
  O  O19  1  0.492  0.423  0.862  1.0
  O  O20  1  0.992  0.577  0.138  1.0
  O  O21  1  0.790  0.867  0.936  1.0
  O  O22  1  0.890  0.698  0.616  1.0
  O  O23  1  0.361  0.611  0.513  1.0
  O  O24  1  0.489  0.651  0.159  1.0
  O  O25  1  0.332  0.780  0.753  1.0
  O  O26  1  0.857  0.846  0.254  1.0
  O  O27  1  0.246  0.941  0.448  1.0
[/CIF]
.