The crystal structure described by Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(6)O4 trigonal pyramid. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(6)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids, and  an edgeedge with one Si(1)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids, and  an edgeedge with one Si(1)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and one O(7) atom. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one O(8) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Li(6)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(6), one Li(8), and one Si(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(7), one Li(8), and one Si(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(5), one Li(7), and one Si(1) atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent O(4)Li3Si tetrahedra and  a cornercorner with one O(6)Li4Si trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), and one Si(2) atom to form distorted corner-sharing OLi3Si tetrahedra. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Si(1) atom. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(6), one Li(7), and one Si(2) atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent O(4)Li3Si tetrahedra and  a cornercorner with one O(3)Li4Si trigonal bipyramid. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(5), one Li(7), one Li(8), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one Li(8), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4SiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.232
_cell_length_b   5.389
_cell_length_c   6.143
_cell_angle_alpha   88.554
_cell_angle_beta   89.855
_cell_angle_gamma   89.660
_symmetry_Int_Tables_number   1
_cell_volume   173.161
_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  0.831  0.199  0.990  1.0
  Li  Li1  1  0.800  0.176  0.536  1.0
  Li  Li2  1  0.817  0.656  0.761  1.0
  Li  Li3  1  0.387  0.847  0.554  1.0
  Li  Li4  1  0.407  0.295  0.229  1.0
  Li  Li5  1  0.193  0.802  0.972  1.0
  Li  Li6  1  0.084  0.527  0.425  1.0
  Li  Li7  1  0.062  0.998  0.277  1.0
  Si  Si8  1  0.671  0.687  0.246  1.0
  Si  Si9  1  0.322  0.320  0.753  1.0
  O  O10  1  0.810  0.833  0.042  1.0
  O  O11  1  0.767  0.828  0.469  1.0
  O  O12  1  0.766  0.392  0.265  1.0
  O  O13  1  0.634  0.336  0.761  1.0
  O  O14  1  0.353  0.692  0.249  1.0
  O  O15  1  0.197  0.601  0.726  1.0
  O  O16  1  0.228  0.181  0.522  1.0
  O  O17  1  0.216  0.173  0.975  1.0
[/CIF]
.
The crystal structure described by Li4SiO4 is Aluminum carbonitride-like structured and crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(3), one O(4), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(6)O4 trigonal pyramid. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(2), one O(3), one O(4), and one O(7) atom. In the third Li site, Li(3) is bonded to one O(1), one O(2), one O(4), and one O(6) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(6)O4 trigonal pyramid. In the fourth Li site, Li(4) is bonded to one O(2), one O(5), one O(6), and one O(7) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids, and  an edgeedge with one Si(1)O4 tetrahedra. In the fifth Li site, Li(5) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form distorted LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids, and  an edgeedge with one Si(1)O4 tetrahedra. In the sixth Li site, Li(6) is bonded to one O(1), one O(5), one O(6), and one O(8) atom to form distorted LiO4 trigonal pyramids that share corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra,  an edgeedge with one Li(1)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(2), one O(3), one O(5), one O(6), and one O(7) atom. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(1), one O(2), one O(5), one O(7), and one O(8) atom. There are two inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(2), one O(3), and one O(5) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(6)O4 trigonal pyramids,  an edgeedge with one Li(4)O4 tetrahedra, and  an edgeedge with one Li(5)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(4), one O(6), one O(7), and one O(8) atom to form SiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Li(4)O4 tetrahedra, corners with two equivalent Li(5)O4 tetrahedra, and corners with two equivalent Li(6)O4 trigonal pyramids. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a 5-coordinate geometry to one Li(1), one Li(3), one Li(6), one Li(8), and one Si(1) atom. In the second O site, O(2) is bonded in a 6-coordinate geometry to one Li(2), one Li(3), one Li(4), one Li(7), one Li(8), and one Si(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Li(5), one Li(7), and one Si(1) atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent O(4)Li3Si tetrahedra and  a cornercorner with one O(6)Li4Si trigonal bipyramid. In the fourth O site, O(4) is bonded to one Li(1), one Li(2), one Li(3), and one Si(2) atom to form distorted corner-sharing OLi3Si tetrahedra. In the fifth O site, O(5) is bonded in a 6-coordinate geometry to one Li(4), one Li(5), one Li(6), one Li(7), one Li(8), and one Si(1) atom. In the sixth O site, O(6) is bonded to one Li(3), one Li(4), one Li(6), one Li(7), and one Si(2) atom to form distorted OLi4Si trigonal bipyramids that share corners with two equivalent O(4)Li3Si tetrahedra and  a cornercorner with one O(3)Li4Si trigonal bipyramid. In the seventh O site, O(7) is bonded in a 6-coordinate geometry to one Li(2), one Li(4), one Li(5), one Li(7), one Li(8), and one Si(2) atom. In the eighth O site, O(8) is bonded in a 5-coordinate geometry to one Li(1), one Li(5), one Li(6), one Li(8), and one Si(2) atom. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li4SiO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.232
_cell_length_b   5.389
_cell_length_c   6.143
_cell_angle_alpha   88.554
_cell_angle_beta   89.855
_cell_angle_gamma   89.660
_symmetry_Int_Tables_number   1
_cell_volume   173.161
_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  0.831  0.199  0.990  1.0
  Li  Li1  1  0.800  0.176  0.536  1.0
  Li  Li2  1  0.817  0.656  0.761  1.0
  Li  Li3  1  0.387  0.847  0.554  1.0
  Li  Li4  1  0.407  0.295  0.229  1.0
  Li  Li5  1  0.193  0.802  0.972  1.0
  Li  Li6  1  0.084  0.527  0.425  1.0
  Li  Li7  1  0.062  0.998  0.277  1.0
  Si  Si8  1  0.671  0.687  0.246  1.0
  Si  Si9  1  0.322  0.320  0.753  1.0
  O  O10  1  0.810  0.833  0.042  1.0
  O  O11  1  0.767  0.828  0.469  1.0
  O  O12  1  0.766  0.392  0.265  1.0
  O  O13  1  0.634  0.336  0.761  1.0
  O  O14  1  0.353  0.692  0.249  1.0
  O  O15  1  0.197  0.601  0.726  1.0
  O  O16  1  0.228  0.181  0.522  1.0
  O  O17  1  0.216  0.173  0.975  1.0
[/CIF]
.