The material described by Li3Si2(NiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic Pc space group. There are three 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(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Ni(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form NiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. 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(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, and corners with two equivalent Ni(2)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(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one Si(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), and one Si(1) atom to form corner-sharing OLi2SiNi tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ni(2), and one Si(1) atom to form corner-sharing OLi2SiNi tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Ni(2), and one Si(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Ni(2), and one Si(2) atom to form corner-sharing OLi2SiNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Ni(1), and one Si(2) atom to form distorted corner-sharing OLi2SiNi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Si2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.021
_cell_length_b   6.404
_cell_length_c   10.756
_cell_angle_alpha   88.608
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.759
_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  0.951  0.131  0.094  1.0
  Li  Li1  1  0.953  0.384  0.326  1.0
  Li  Li2  1  0.444  0.628  0.409  1.0
  Li  Li3  1  0.049  0.131  0.594  1.0
  Li  Li4  1  0.047  0.384  0.826  1.0
  Li  Li5  1  0.556  0.628  0.909  1.0
  Si  Si6  1  0.437  0.382  0.158  1.0
  Si  Si7  1  0.942  0.881  0.338  1.0
  Si  Si8  1  0.563  0.382  0.658  1.0
  Si  Si9  1  0.058  0.881  0.838  1.0
  Ni  Ni10  1  0.946  0.650  0.089  1.0
  Ni  Ni11  1  0.449  0.131  0.415  1.0
  Ni  Ni12  1  0.054  0.650  0.589  1.0
  Ni  Ni13  1  0.551  0.131  0.915  1.0
  O  O14  1  0.550  0.178  0.082  1.0
  O  O15  1  0.560  0.589  0.091  1.0
  O  O16  1  0.110  0.385  0.157  1.0
  O  O17  1  0.010  0.888  0.192  1.0
  O  O18  1  0.540  0.360  0.307  1.0
  O  O19  1  0.616  0.896  0.365  1.0
  O  O20  1  0.069  0.092  0.406  1.0
  O  O21  1  0.043  0.659  0.403  1.0
  O  O22  1  0.450  0.178  0.582  1.0
  O  O23  1  0.440  0.589  0.591  1.0
  O  O24  1  0.890  0.385  0.657  1.0
  O  O25  1  0.990  0.888  0.692  1.0
  O  O26  1  0.460  0.360  0.807  1.0
  O  O27  1  0.384  0.896  0.865  1.0
  O  O28  1  0.931  0.092  0.906  1.0
  O  O29  1  0.957  0.659  0.903  1.0
[/CIF]
.
The material described by Li3Si2(NiO4)2 is Clathrate-derived structured and crystallizes in the monoclinic Pc space group. There are three 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(7) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Ni(2)O4 tetrahedra. In the second Li site, Li(2) is bonded to one O(3), one O(5), one O(7), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, and corners with two equivalent Si(2)O4 tetrahedra. In the third Li site, Li(3) is bonded to one O(2), one O(5), one O(6), and one O(8) atom to form LiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Ni(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Ni(1)O4 tetrahedra. There are two inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(2), one O(3), one O(4), and one O(8) atom to form NiO4 tetrahedra that share corners with two equivalent Li(1)O4 tetrahedra, corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(3)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(1), one O(5), one O(6), and one O(7) atom to form NiO4 tetrahedra that share corners with two equivalent Li(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Si(1)O4 tetrahedra, corners with two equivalent Si(2)O4 tetrahedra, and  an edgeedge with one Li(1)O4 tetrahedra. 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(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, and corners with two equivalent Ni(2)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(2)O4 tetrahedra, corners with two equivalent Li(3)O4 tetrahedra, corners with two equivalent Ni(1)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted T-shaped geometry to one Li(1), one Ni(2), and one Si(1) atom. In the second O site, O(2) is bonded in a distorted trigonal planar geometry to one Li(3), one Ni(1), and one Si(1) atom. In the third O site, O(3) is bonded to one Li(1), one Li(2), one Ni(1), and one Si(1) atom to form corner-sharing OLi2SiNi tetrahedra. In the fourth O site, O(4) is bonded in a trigonal planar geometry to one Li(1), one Ni(1), and one Si(2) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), one Ni(2), and one Si(1) atom to form corner-sharing OLi2SiNi tetrahedra. In the sixth O site, O(6) is bonded in a trigonal planar geometry to one Li(3), one Ni(2), and one Si(2) atom. In the seventh O site, O(7) is bonded to one Li(1), one Li(2), one Ni(2), and one Si(2) atom to form corner-sharing OLi2SiNi tetrahedra. In the eighth O site, O(8) is bonded to one Li(2), one Li(3), one Ni(1), and one Si(2) atom to form distorted corner-sharing OLi2SiNi tetrahedra. is represented by the Crystallographic Information File (CIF) [CIF]
data_Li3Si2(NiO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.021
_cell_length_b   6.404
_cell_length_c   10.756
_cell_angle_alpha   88.608
_cell_angle_beta   90.000
_cell_angle_gamma   90.000
_symmetry_Int_Tables_number   1
_cell_volume   345.759
_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  0.951  0.131  0.094  1.0
  Li  Li1  1  0.953  0.384  0.326  1.0
  Li  Li2  1  0.444  0.628  0.409  1.0
  Li  Li3  1  0.049  0.131  0.594  1.0
  Li  Li4  1  0.047  0.384  0.826  1.0
  Li  Li5  1  0.556  0.628  0.909  1.0
  Si  Si6  1  0.437  0.382  0.158  1.0
  Si  Si7  1  0.942  0.881  0.338  1.0
  Si  Si8  1  0.563  0.382  0.658  1.0
  Si  Si9  1  0.058  0.881  0.838  1.0
  Ni  Ni10  1  0.946  0.650  0.089  1.0
  Ni  Ni11  1  0.449  0.131  0.415  1.0
  Ni  Ni12  1  0.054  0.650  0.589  1.0
  Ni  Ni13  1  0.551  0.131  0.915  1.0
  O  O14  1  0.550  0.178  0.082  1.0
  O  O15  1  0.560  0.589  0.091  1.0
  O  O16  1  0.110  0.385  0.157  1.0
  O  O17  1  0.010  0.888  0.192  1.0
  O  O18  1  0.540  0.360  0.307  1.0
  O  O19  1  0.616  0.896  0.365  1.0
  O  O20  1  0.069  0.092  0.406  1.0
  O  O21  1  0.043  0.659  0.403  1.0
  O  O22  1  0.450  0.178  0.582  1.0
  O  O23  1  0.440  0.589  0.591  1.0
  O  O24  1  0.890  0.385  0.657  1.0
  O  O25  1  0.990  0.888  0.692  1.0
  O  O26  1  0.460  0.360  0.807  1.0
  O  O27  1  0.384  0.896  0.865  1.0
  O  O28  1  0.931  0.092  0.906  1.0
  O  O29  1  0.957  0.659  0.903  1.0
[/CIF]
.