The crystal structure described by Li2FeSi3O8 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(14), one O(15), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(13), one O(16), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(15), one O(5), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(13), one O(16), and one O(7) atom to form distorted FeO4 trigonal pyramids that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(15), and one O(8) atom to form distorted FeO4 trigonal pyramids that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(5), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Fe(2)O4 trigonal pyramid. In the second Si site, Si(2) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, and  a cornercorner with one Fe(1)O4 trigonal pyramid. In the third Si site, Si(3) is bonded to one O(11), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Fe(2)O4 trigonal pyramid. In the fourth Si site, Si(4) is bonded to one O(1), one O(12), one O(3), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, and  a cornercorner with one Fe(1)O4 trigonal pyramid. In the fifth Si site, Si(5) is bonded to one O(13), one O(15), one O(2), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 trigonal pyramid, and  a cornercorner with one Fe(2)O4 trigonal pyramid. In the sixth Si site, Si(6) is bonded to one O(1), one O(10), one O(14), and one O(16) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 trigonal pyramid, and  a cornercorner with one Fe(2)O4 trigonal pyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(4) and one Si(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(3) and one Si(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(2), and one Si(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Si(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Si(2), and one Si(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Si(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Li(3), one Si(1), and one Si(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Si(2), and one Si(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Si(4) atom. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(3), one Fe(1), and one Si(5) atom to form a mixture of distorted corner and edge-sharing OLi2FeSi tetrahedra. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one Si(6) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(3), one Fe(2), and one Si(5) atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(4), one Fe(1), and one Si(6) atom to form distorted edge-sharing OLi2FeSi tetrahedra. is represented by the CIF card [CIF]
data_Li2FeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.520
_cell_length_b   6.906
_cell_length_c   8.313
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   71.104
_symmetry_Int_Tables_number   1
_cell_volume   354.137
_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  0.026  0.620  0.999  1.0
  Fe  Fe1  1  0.974  0.380  0.499  1.0
  Li  Li2  1  0.830  0.761  0.323  1.0
  Li  Li3  1  0.170  0.239  0.823  1.0
  Li  Li4  1  0.571  0.436  0.816  1.0
  Li  Li5  1  0.429  0.564  0.316  1.0
  O  O6  1  0.997  0.899  0.731  1.0
  O  O7  1  0.003  0.101  0.231  1.0
  O  O8  1  0.337  0.043  0.037  1.0
  O  O9  1  0.663  0.957  0.537  1.0
  O  O10  1  0.398  0.897  0.337  1.0
  O  O11  1  0.602  0.103  0.837  1.0
  O  O12  1  0.765  0.838  0.088  1.0
  O  O13  1  0.235  0.162  0.588  1.0
  O  O14  1  0.400  0.750  0.628  1.0
  O  O15  1  0.600  0.250  0.128  1.0
  O  O16  1  0.232  0.708  0.138  1.0
  O  O17  1  0.768  0.292  0.638  1.0
  O  O18  1  0.099  0.616  0.489  1.0
  O  O19  1  0.901  0.384  0.988  1.0
  O  O20  1  0.231  0.518  0.804  1.0
  O  O21  1  0.769  0.482  0.304  1.0
  Si  Si22  1  0.410  0.955  0.528  1.0
  Si  Si23  1  0.590  0.045  0.028  1.0
  Si  Si24  1  0.235  0.934  0.180  1.0
  Si  Si25  1  0.765  0.066  0.680  1.0
  Si  Si26  1  0.176  0.686  0.659  1.0
  Si  Si27  1  0.824  0.314  0.159  1.0
[/CIF]
.
The crystal structure described by Li2FeSi3O8 crystallizes in the monoclinic P2_1 space group. There are four inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(14), one O(15), one O(3), and one O(7) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(13), one O(16), one O(4), and one O(8) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(13), one O(15), one O(5), and one O(9) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(10), one O(12), one O(14), one O(16), and one O(6) atom. There are two inequivalent Fe sites. In the first Fe site, Fe(1) is bonded to one O(12), one O(13), one O(16), and one O(7) atom to form distorted FeO4 trigonal pyramids that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. In the second Fe site, Fe(2) is bonded to one O(11), one O(14), one O(15), and one O(8) atom to form distorted FeO4 trigonal pyramids that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Si(6)O4 tetrahedra. There are six inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(3), one O(5), one O(8), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Fe(2)O4 trigonal pyramid. In the second Si site, Si(2) is bonded to one O(10), one O(4), one O(6), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, and  a cornercorner with one Fe(1)O4 trigonal pyramid. In the third Si site, Si(3) is bonded to one O(11), one O(2), one O(4), and one O(5) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(5)O4 tetrahedra, and  a cornercorner with one Fe(2)O4 trigonal pyramid. In the fourth Si site, Si(4) is bonded to one O(1), one O(12), one O(3), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(6)O4 tetrahedra, and  a cornercorner with one Fe(1)O4 trigonal pyramid. In the fifth Si site, Si(5) is bonded to one O(13), one O(15), one O(2), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra,  a cornercorner with one Fe(1)O4 trigonal pyramid, and  a cornercorner with one Fe(2)O4 trigonal pyramid. In the sixth Si site, Si(6) is bonded to one O(1), one O(10), one O(14), and one O(16) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra,  a cornercorner with one Fe(1)O4 trigonal pyramid, and  a cornercorner with one Fe(2)O4 trigonal pyramid. There are sixteen inequivalent O sites. In the first O site, O(1) is bonded in a bent 150 degrees geometry to one Si(4) and one Si(6) atom. In the second O site, O(2) is bonded in a bent 150 degrees geometry to one Si(3) and one Si(5) atom. In the third O site, O(3) is bonded in a distorted trigonal planar geometry to one Li(1), one Si(1), and one Si(4) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(2), one Si(2), and one Si(3) atom. In the fifth O site, O(5) is bonded in a 3-coordinate geometry to one Li(3), one Si(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 3-coordinate geometry to one Li(4), one Si(2), and one Si(4) atom. In the seventh O site, O(7) is bonded in a distorted trigonal planar geometry to one Li(1), one Fe(1), and one Si(2) atom. In the eighth O site, O(8) is bonded in a distorted trigonal planar geometry to one Li(2), one Fe(2), and one Si(1) atom. In the ninth O site, O(9) is bonded in a distorted bent 120 degrees geometry to one Li(3), one Si(1), and one Si(5) atom. In the tenth O site, O(10) is bonded in a distorted bent 120 degrees geometry to one Li(4), one Si(2), and one Si(6) atom. In the eleventh O site, O(11) is bonded in a distorted trigonal planar geometry to one Li(3), one Fe(2), and one Si(3) atom. In the twelfth O site, O(12) is bonded in a distorted trigonal planar geometry to one Li(4), one Fe(1), and one Si(4) atom. In the thirteenth O site, O(13) is bonded to one Li(2), one Li(3), one Fe(1), and one Si(5) atom to form a mixture of distorted corner and edge-sharing OLi2FeSi tetrahedra. In the fourteenth O site, O(14) is bonded in a 4-coordinate geometry to one Li(1), one Li(4), one Fe(2), and one Si(6) atom. In the fifteenth O site, O(15) is bonded to one Li(1), one Li(3), one Fe(2), and one Si(5) atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the sixteenth O site, O(16) is bonded to one Li(2), one Li(4), one Fe(1), and one Si(6) atom to form distorted edge-sharing OLi2FeSi tetrahedra. is represented by the CIF card [CIF]
data_Li2FeSi3O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.520
_cell_length_b   6.906
_cell_length_c   8.313
_cell_angle_alpha   89.999
_cell_angle_beta   90.000
_cell_angle_gamma   71.104
_symmetry_Int_Tables_number   1
_cell_volume   354.137
_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  0.026  0.620  0.999  1.0
  Fe  Fe1  1  0.974  0.380  0.499  1.0
  Li  Li2  1  0.830  0.761  0.323  1.0
  Li  Li3  1  0.170  0.239  0.823  1.0
  Li  Li4  1  0.571  0.436  0.816  1.0
  Li  Li5  1  0.429  0.564  0.316  1.0
  O  O6  1  0.997  0.899  0.731  1.0
  O  O7  1  0.003  0.101  0.231  1.0
  O  O8  1  0.337  0.043  0.037  1.0
  O  O9  1  0.663  0.957  0.537  1.0
  O  O10  1  0.398  0.897  0.337  1.0
  O  O11  1  0.602  0.103  0.837  1.0
  O  O12  1  0.765  0.838  0.088  1.0
  O  O13  1  0.235  0.162  0.588  1.0
  O  O14  1  0.400  0.750  0.628  1.0
  O  O15  1  0.600  0.250  0.128  1.0
  O  O16  1  0.232  0.708  0.138  1.0
  O  O17  1  0.768  0.292  0.638  1.0
  O  O18  1  0.099  0.616  0.489  1.0
  O  O19  1  0.901  0.384  0.988  1.0
  O  O20  1  0.231  0.518  0.804  1.0
  O  O21  1  0.769  0.482  0.304  1.0
  Si  Si22  1  0.410  0.955  0.528  1.0
  Si  Si23  1  0.590  0.045  0.028  1.0
  Si  Si24  1  0.235  0.934  0.180  1.0
  Si  Si25  1  0.765  0.066  0.680  1.0
  Si  Si26  1  0.176  0.686  0.659  1.0
  Si  Si27  1  0.824  0.314  0.159  1.0
[/CIF]
.