The material structure described by LiFeSi3O8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(6), and one O(7) 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(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(4), one O(5), 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. In the third Si site, Si(3) is bonded to one O(2), one O(3), 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(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Si(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) 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 120 degrees geometry to one Fe(1) and one Si(2) atom. is represented by the CIF card [CIF]
data_LiFeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.699
_cell_length_b   7.700
_cell_length_c   7.111
_cell_angle_alpha   83.244
_cell_angle_beta   109.309
_cell_angle_gamma   62.325
_symmetry_Int_Tables_number   1
_cell_volume   333.216
_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  0.269  0.727  0.146  1.0
  Li  Li1  1  0.731  0.273  0.854  1.0
  Fe  Fe2  1  0.453  0.790  0.633  1.0
  Fe  Fe3  1  0.547  0.210  0.367  1.0
  Si  Si4  1  0.227  0.567  0.707  1.0
  Si  Si5  1  0.855  0.849  0.804  1.0
  Si  Si6  1  0.156  0.207  0.759  1.0
  Si  Si7  1  0.844  0.793  0.241  1.0
  Si  Si8  1  0.145  0.151  0.196  1.0
  Si  Si9  1  0.773  0.433  0.293  1.0
  O  O10  1  0.106  0.730  0.820  1.0
  O  O11  1  0.318  0.989  0.745  1.0
  O  O12  1  0.072  0.655  0.455  1.0
  O  O13  1  0.286  0.904  0.331  1.0
  O  O14  1  0.082  0.167  0.945  1.0
  O  O15  1  0.457  0.545  0.742  1.0
  O  O16  1  0.271  0.341  0.809  1.0
  O  O17  1  0.738  0.728  0.718  1.0
  O  O18  1  0.262  0.272  0.282  1.0
  O  O19  1  0.729  0.659  0.191  1.0
  O  O20  1  0.543  0.455  0.258  1.0
  O  O21  1  0.918  0.833  0.055  1.0
  O  O22  1  0.714  0.096  0.669  1.0
  O  O23  1  0.928  0.345  0.545  1.0
  O  O24  1  0.682  0.011  0.255  1.0
  O  O25  1  0.894  0.270  0.180  1.0
[/CIF]
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The material structure described by LiFeSi3O8 crystallizes in the triclinic P-1 space group. Li(1) is bonded in a 4-coordinate geometry to one O(1), one O(4), one O(5), and one O(6) atom. Fe(1) is bonded to one O(2), one O(4), one O(6), and one O(8) atom to form FeO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(3), one O(6), and one O(7) 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(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(4), one O(5), 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. In the third Si site, Si(3) is bonded to one O(2), one O(3), 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(2)O4 tetrahedra, and corners with two equivalent Si(1)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(2) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Fe(1) and one Si(3) atom. In the third O site, O(3) is bonded in a bent 150 degrees geometry to one Si(1) and one Si(3) atom. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the fifth O site, O(5) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(2), and one Si(3) atom. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(1), one Fe(1), and one Si(1) 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 120 degrees geometry to one Fe(1) and one Si(2) atom. is represented by the CIF card [CIF]
data_LiFeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.699
_cell_length_b   7.700
_cell_length_c   7.111
_cell_angle_alpha   83.244
_cell_angle_beta   109.309
_cell_angle_gamma   62.325
_symmetry_Int_Tables_number   1
_cell_volume   333.216
_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  0.269  0.727  0.146  1.0
  Li  Li1  1  0.731  0.273  0.854  1.0
  Fe  Fe2  1  0.453  0.790  0.633  1.0
  Fe  Fe3  1  0.547  0.210  0.367  1.0
  Si  Si4  1  0.227  0.567  0.707  1.0
  Si  Si5  1  0.855  0.849  0.804  1.0
  Si  Si6  1  0.156  0.207  0.759  1.0
  Si  Si7  1  0.844  0.793  0.241  1.0
  Si  Si8  1  0.145  0.151  0.196  1.0
  Si  Si9  1  0.773  0.433  0.293  1.0
  O  O10  1  0.106  0.730  0.820  1.0
  O  O11  1  0.318  0.989  0.745  1.0
  O  O12  1  0.072  0.655  0.455  1.0
  O  O13  1  0.286  0.904  0.331  1.0
  O  O14  1  0.082  0.167  0.945  1.0
  O  O15  1  0.457  0.545  0.742  1.0
  O  O16  1  0.271  0.341  0.809  1.0
  O  O17  1  0.738  0.728  0.718  1.0
  O  O18  1  0.262  0.272  0.282  1.0
  O  O19  1  0.729  0.659  0.191  1.0
  O  O20  1  0.543  0.455  0.258  1.0
  O  O21  1  0.918  0.833  0.055  1.0
  O  O22  1  0.714  0.096  0.669  1.0
  O  O23  1  0.928  0.345  0.545  1.0
  O  O24  1  0.682  0.011  0.255  1.0
  O  O25  1  0.894  0.270  0.180  1.0
[/CIF]
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