The compound described by LiFeSiO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-73°. 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(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), 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 in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.912
_cell_length_b   6.309
_cell_length_c   9.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   283.063
_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  0.977  0.750  0.667  1.0
  Li  Li1  1  0.523  0.750  0.167  1.0
  Li  Li2  1  0.477  0.250  0.833  1.0
  Li  Li3  1  0.023  0.250  0.333  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Si  Si8  1  0.975  0.250  0.677  1.0
  Si  Si9  1  0.525  0.250  0.177  1.0
  Si  Si10  1  0.475  0.750  0.823  1.0
  Si  Si11  1  0.025  0.750  0.323  1.0
  O  O12  1  0.093  0.750  0.142  1.0
  O  O13  1  0.802  0.750  0.873  1.0
  O  O14  1  0.673  0.464  0.116  1.0
  O  O15  1  0.673  0.036  0.116  1.0
  O  O16  1  0.827  0.464  0.616  1.0
  O  O17  1  0.827  0.036  0.616  1.0
  O  O18  1  0.698  0.750  0.373  1.0
  O  O19  1  0.407  0.750  0.642  1.0
  O  O20  1  0.593  0.250  0.358  1.0
  O  O21  1  0.302  0.250  0.627  1.0
  O  O22  1  0.327  0.964  0.884  1.0
  O  O23  1  0.327  0.536  0.884  1.0
  O  O24  1  0.173  0.964  0.384  1.0
  O  O25  1  0.173  0.536  0.384  1.0
  O  O26  1  0.198  0.250  0.127  1.0
  O  O27  1  0.907  0.250  0.858  1.0
[/CIF]
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The compound described by LiFeSiO4 crystallizes in the orthorhombic Pnma space group. Li(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form LiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Si(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 71-73°. 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(1)O6 octahedra. Si(1) is bonded to one O(1), one O(2), and two equivalent O(3) atoms to form SiO4 tetrahedra that share corners with six equivalent Fe(1)O6 octahedra and corners with four equivalent Li(1)O4 tetrahedra. The corner-sharing octahedral tilt angles range from 49-56°. There are three inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), two equivalent Fe(1), and one Si(1) atom to form a mixture of distorted edge and corner-sharing OLiFe2Si tetrahedra. In the second O site, O(2) is bonded to one Li(1), two equivalent Fe(1), 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 in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) atom. is represented by the CIF file [CIF]
data_LiFeSiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.912
_cell_length_b   6.309
_cell_length_c   9.135
_cell_angle_alpha   90.000
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   283.063
_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  0.977  0.750  0.667  1.0
  Li  Li1  1  0.523  0.750  0.167  1.0
  Li  Li2  1  0.477  0.250  0.833  1.0
  Li  Li3  1  0.023  0.250  0.333  1.0
  Fe  Fe4  1  0.000  0.500  0.000  1.0
  Fe  Fe5  1  0.000  0.000  0.000  1.0
  Fe  Fe6  1  0.500  0.000  0.500  1.0
  Fe  Fe7  1  0.500  0.500  0.500  1.0
  Si  Si8  1  0.975  0.250  0.677  1.0
  Si  Si9  1  0.525  0.250  0.177  1.0
  Si  Si10  1  0.475  0.750  0.823  1.0
  Si  Si11  1  0.025  0.750  0.323  1.0
  O  O12  1  0.093  0.750  0.142  1.0
  O  O13  1  0.802  0.750  0.873  1.0
  O  O14  1  0.673  0.464  0.116  1.0
  O  O15  1  0.673  0.036  0.116  1.0
  O  O16  1  0.827  0.464  0.616  1.0
  O  O17  1  0.827  0.036  0.616  1.0
  O  O18  1  0.698  0.750  0.373  1.0
  O  O19  1  0.407  0.750  0.642  1.0
  O  O20  1  0.593  0.250  0.358  1.0
  O  O21  1  0.302  0.250  0.627  1.0
  O  O22  1  0.327  0.964  0.884  1.0
  O  O23  1  0.327  0.536  0.884  1.0
  O  O24  1  0.173  0.964  0.384  1.0
  O  O25  1  0.173  0.536  0.384  1.0
  O  O26  1  0.198  0.250  0.127  1.0
  O  O27  1  0.907  0.250  0.858  1.0
[/CIF]
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