The material structure described by LiFeSi3O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and one O(8) atom. Fe(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(4), one O(6), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(2), one O(3), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Fe(1), and one Si(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to two equivalent Li(1) and two equivalent Si(3) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_LiFeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.785
_cell_length_b   7.785
_cell_length_c   7.292
_cell_angle_alpha   76.138
_cell_angle_beta   76.138
_cell_angle_gamma   116.388
_symmetry_Int_Tables_number   1
_cell_volume   352.651
_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  0.634  0.753  0.163  1.0
  Li  Li1  1  0.247  0.366  0.837  1.0
  Fe  Fe2  1  0.565  0.789  0.663  1.0
  Fe  Fe3  1  0.211  0.435  0.337  1.0
  Si  Si4  1  0.806  0.568  0.662  1.0
  Si  Si5  1  0.167  0.819  0.785  1.0
  Si  Si6  1  0.849  0.182  0.777  1.0
  Si  Si7  1  0.818  0.151  0.223  1.0
  Si  Si8  1  0.181  0.833  0.215  1.0
  Si  Si9  1  0.432  0.194  0.338  1.0
  O  O10  1  0.932  0.693  0.786  1.0
  O  O11  1  0.693  0.952  0.791  1.0
  O  O12  1  0.698  0.907  0.377  1.0
  O  O13  1  0.952  0.692  0.412  1.0
  O  O14  1  0.578  0.545  0.724  1.0
  O  O15  1  0.275  0.683  0.768  1.0
  O  O16  1  0.755  0.329  0.736  1.0
  O  O17  1  0.671  0.245  0.264  1.0
  O  O18  1  0.317  0.725  0.232  1.0
  O  O19  1  0.867  0.133  0.000  1.0
  O  O20  1  0.140  0.860  0.000  1.0
  O  O21  1  0.455  0.422  0.276  1.0
  O  O22  1  0.093  0.302  0.623  1.0
  O  O23  1  0.308  0.048  0.588  1.0
  O  O24  1  0.048  0.307  0.209  1.0
  O  O25  1  0.307  0.068  0.214  1.0
[/CIF]
.
The material structure described by LiFeSi3O8 crystallizes in the monoclinic C2 space group. Li(1) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and one O(8) atom. Fe(1) is bonded to one O(2), one O(3), one O(5), and one O(6) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(3)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(4), one O(5), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(4), one O(6), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Fe(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(2), one O(3), one O(7), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Fe(1)O4 tetrahedra. There are nine inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the second O site, O(2) is bonded in a distorted bent 150 degrees geometry to one Li(1), one Fe(1), and one Si(3) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(3) atom. In the fourth O site, O(4) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted T-shaped geometry to one Li(1), one Fe(1), and one Si(1) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(1), one Fe(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted bent 150 degrees geometry to two equivalent Li(1) and two equivalent Si(3) atoms. In the ninth O site, O(9) is bonded in a bent 150 degrees geometry to two equivalent Si(2) atoms. is represented by the CIF file [CIF]
data_LiFeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.785
_cell_length_b   7.785
_cell_length_c   7.292
_cell_angle_alpha   76.138
_cell_angle_beta   76.138
_cell_angle_gamma   116.388
_symmetry_Int_Tables_number   1
_cell_volume   352.651
_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  0.634  0.753  0.163  1.0
  Li  Li1  1  0.247  0.366  0.837  1.0
  Fe  Fe2  1  0.565  0.789  0.663  1.0
  Fe  Fe3  1  0.211  0.435  0.337  1.0
  Si  Si4  1  0.806  0.568  0.662  1.0
  Si  Si5  1  0.167  0.819  0.785  1.0
  Si  Si6  1  0.849  0.182  0.777  1.0
  Si  Si7  1  0.818  0.151  0.223  1.0
  Si  Si8  1  0.181  0.833  0.215  1.0
  Si  Si9  1  0.432  0.194  0.338  1.0
  O  O10  1  0.932  0.693  0.786  1.0
  O  O11  1  0.693  0.952  0.791  1.0
  O  O12  1  0.698  0.907  0.377  1.0
  O  O13  1  0.952  0.692  0.412  1.0
  O  O14  1  0.578  0.545  0.724  1.0
  O  O15  1  0.275  0.683  0.768  1.0
  O  O16  1  0.755  0.329  0.736  1.0
  O  O17  1  0.671  0.245  0.264  1.0
  O  O18  1  0.317  0.725  0.232  1.0
  O  O19  1  0.867  0.133  0.000  1.0
  O  O20  1  0.140  0.860  0.000  1.0
  O  O21  1  0.455  0.422  0.276  1.0
  O  O22  1  0.093  0.302  0.623  1.0
  O  O23  1  0.308  0.048  0.588  1.0
  O  O24  1  0.048  0.307  0.209  1.0
  O  O25  1  0.307  0.068  0.214  1.0
[/CIF]
.