The material described by Li2NiSi2O6 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(20), one O(21), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(19), one O(2), and one O(22) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(17), one O(23), and one O(3) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(12), one O(16), one O(18), one O(24), and one O(4) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(17), one O(23), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(18), one O(2), and one O(24) atom. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(19), one O(22), and one O(3) atom. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(12), one O(16), one O(20), one O(21), and one O(4) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(14), one O(18), and one O(22) atom to form NiO4 tetrahedra that share corners with two equivalent Si(2)O4 tetrahedra and corners with two equivalent Si(6)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(12), one O(16), one O(20), and one O(24) atom to form NiO4 tetrahedra that share corners with two equivalent Si(4)O4 tetrahedra and corners with two equivalent Si(8)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(13), one O(17), one O(21), and one O(9) atom to form NiO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(5)O4 tetrahedra. In the fourth Ni site, Ni(4) is bonded to one O(11), one O(15), one O(19), and one O(23) atom to form NiO4 tetrahedra that share corners with two equivalent Si(3)O4 tetrahedra and corners with two equivalent Si(7)O4 tetrahedra. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(17), one O(5), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra, and corners with two equivalent Ni(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(10), one O(18), one O(2), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(6)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, and corners with two equivalent Ni(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(11), one O(19), one O(3), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(6)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra, and corners with two equivalent Ni(4)O4 tetrahedra. In the fourth Si site, Si(4) is bonded to one O(12), one O(20), one O(4), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. In the fifth Si site, Si(5) is bonded to one O(1), one O(13), one O(21), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent Ni(3)O4 tetrahedra. In the sixth Si site, Si(6) is bonded to one O(14), one O(2), one O(22), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Ni(1)O4 tetrahedra. In the seventh Si site, Si(7) is bonded to one O(15), one O(23), one O(3), and one O(5) 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 Ni(4)O4 tetrahedra. In the eighth Si site, Si(8) is bonded to one O(16), one O(24), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Si(1), and one Si(5) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Si(2), and one Si(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(3), one Li(7), one Si(3), and one Si(7) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(4), one Li(8), one Si(4), and one Si(8) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Si(1) and one Si(7) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Si(2) and one Si(8) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Si(3) and one Si(6) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Si(4) and one Si(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Ni(3), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi tetrahedra. In the tenth O site, O(10) is bonded to one Li(2), one Li(6), one Ni(1), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi tetrahedra. In the eleventh O site, O(11) is bonded to one Li(3), one Li(7), one Ni(4), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(4), one Li(8), one Ni(2), and one Si(4) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(5), one Ni(3), and one Si(5) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(6), one Ni(1), and one Si(6) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(7), one Ni(4), and one Si(7) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(8), one Ni(2), and one Si(8) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Ni(3), and one Si(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Ni(1), and one Si(2) atom. In the nineteenth O site, O(19) is bonded to one Li(2), one Li(7), one Ni(4), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(1), one Li(8), one Ni(2), and one Si(4) atom. In the twenty-first O site, O(21) is bonded to one Li(1), one Li(8), one Ni(3), and one Si(5) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the twenty-second O site, O(22) is bonded to one Li(2), one Li(7), one Ni(1), and one Si(6) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Ni(4), and one Si(7) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Ni(2), and one Si(8) atom. is represented by the CIF card [CIF]
data_Li2Si2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.571
_cell_length_b   5.572
_cell_length_c   9.408
_cell_angle_alpha   89.395
_cell_angle_beta   88.679
_cell_angle_gamma   117.176
_symmetry_Int_Tables_number   1
_cell_volume   259.683
_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  0.259  0.603  0.883  1.0
  Li  Li1  1  0.605  0.262  0.380  1.0
  Li  Li2  1  0.395  0.739  0.620  1.0
  Li  Li3  1  0.742  0.397  0.117  1.0
  Ni  Ni4  1  0.744  0.258  0.747  1.0
  Ni  Ni5  1  0.258  0.745  0.249  1.0
  O  O6  1  0.115  0.884  0.748  1.0
  O  O7  1  0.884  0.115  0.250  1.0
  O  O8  1  0.995  0.002  0.501  1.0
  O  O9  1  0.003  0.995  0.001  1.0
  O  O10  1  0.136  0.375  0.703  1.0
  O  O11  1  0.375  0.136  0.201  1.0
  O  O12  1  0.627  0.868  0.802  1.0
  O  O13  1  0.867  0.628  0.300  1.0
  O  O14  1  0.508  0.233  0.585  1.0
  O  O15  1  0.231  0.507  0.087  1.0
  O  O16  1  0.769  0.489  0.911  1.0
  O  O17  1  0.488  0.767  0.413  1.0
  Si  Si18  1  0.195  0.140  0.632  1.0
  Si  Si19  1  0.140  0.195  0.133  1.0
  Si  Si20  1  0.861  0.803  0.868  1.0
  Si  Si21  1  0.802  0.861  0.368  1.0
[/CIF]
.
The material described by Li2NiSi2O6 crystallizes in the triclinic P1 space group. There are eight inequivalent Li sites. In the first Li site, Li(1) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(20), one O(21), and one O(9) atom. In the second Li site, Li(2) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(19), one O(2), and one O(22) atom. In the third Li site, Li(3) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(17), one O(23), and one O(3) atom. In the fourth Li site, Li(4) is bonded in a 5-coordinate geometry to one O(12), one O(16), one O(18), one O(24), and one O(4) atom. In the fifth Li site, Li(5) is bonded in a 5-coordinate geometry to one O(1), one O(13), one O(17), one O(23), and one O(9) atom. In the sixth Li site, Li(6) is bonded in a 5-coordinate geometry to one O(10), one O(14), one O(18), one O(2), and one O(24) atom. In the seventh Li site, Li(7) is bonded in a 5-coordinate geometry to one O(11), one O(15), one O(19), one O(22), and one O(3) atom. In the eighth Li site, Li(8) is bonded in a 5-coordinate geometry to one O(12), one O(16), one O(20), one O(21), and one O(4) atom. There are four inequivalent Ni sites. In the first Ni site, Ni(1) is bonded to one O(10), one O(14), one O(18), and one O(22) atom to form NiO4 tetrahedra that share corners with two equivalent Si(2)O4 tetrahedra and corners with two equivalent Si(6)O4 tetrahedra. In the second Ni site, Ni(2) is bonded to one O(12), one O(16), one O(20), and one O(24) atom to form NiO4 tetrahedra that share corners with two equivalent Si(4)O4 tetrahedra and corners with two equivalent Si(8)O4 tetrahedra. In the third Ni site, Ni(3) is bonded to one O(13), one O(17), one O(21), and one O(9) atom to form NiO4 tetrahedra that share corners with two equivalent Si(1)O4 tetrahedra and corners with two equivalent Si(5)O4 tetrahedra. In the fourth Ni site, Ni(4) is bonded to one O(11), one O(15), one O(19), and one O(23) atom to form NiO4 tetrahedra that share corners with two equivalent Si(3)O4 tetrahedra and corners with two equivalent Si(7)O4 tetrahedra. There are eight inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(1), one O(17), one O(5), and one O(9) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra, and corners with two equivalent Ni(3)O4 tetrahedra. In the second Si site, Si(2) is bonded to one O(10), one O(18), one O(2), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(6)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, and corners with two equivalent Ni(1)O4 tetrahedra. In the third Si site, Si(3) is bonded to one O(11), one O(19), one O(3), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(6)O4 tetrahedra,  a cornercorner with one Si(7)O4 tetrahedra, and corners with two equivalent Ni(4)O4 tetrahedra. In the fourth Si site, Si(4) is bonded to one O(12), one O(20), one O(4), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(5)O4 tetrahedra,  a cornercorner with one Si(8)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. In the fifth Si site, Si(5) is bonded to one O(1), one O(13), one O(21), and one O(8) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(1)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent Ni(3)O4 tetrahedra. In the sixth Si site, Si(6) is bonded to one O(14), one O(2), one O(22), and one O(7) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(3)O4 tetrahedra, and corners with two equivalent Ni(1)O4 tetrahedra. In the seventh Si site, Si(7) is bonded to one O(15), one O(23), one O(3), and one O(5) 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 Ni(4)O4 tetrahedra. In the eighth Si site, Si(8) is bonded to one O(16), one O(24), one O(4), and one O(6) atom to form SiO4 tetrahedra that share  a cornercorner with one Si(2)O4 tetrahedra,  a cornercorner with one Si(4)O4 tetrahedra, and corners with two equivalent Ni(2)O4 tetrahedra. There are twenty-four inequivalent O sites. In the first O site, O(1) is bonded in a 4-coordinate geometry to one Li(1), one Li(5), one Si(1), and one Si(5) atom. In the second O site, O(2) is bonded in a 4-coordinate geometry to one Li(2), one Li(6), one Si(2), and one Si(6) atom. In the third O site, O(3) is bonded in a 4-coordinate geometry to one Li(3), one Li(7), one Si(3), and one Si(7) atom. In the fourth O site, O(4) is bonded in a 4-coordinate geometry to one Li(4), one Li(8), one Si(4), and one Si(8) atom. In the fifth O site, O(5) is bonded in a linear geometry to one Si(1) and one Si(7) atom. In the sixth O site, O(6) is bonded in a linear geometry to one Si(2) and one Si(8) atom. In the seventh O site, O(7) is bonded in a linear geometry to one Si(3) and one Si(6) atom. In the eighth O site, O(8) is bonded in a linear geometry to one Si(4) and one Si(5) atom. In the ninth O site, O(9) is bonded to one Li(1), one Li(5), one Ni(3), and one Si(1) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi tetrahedra. In the tenth O site, O(10) is bonded to one Li(2), one Li(6), one Ni(1), and one Si(2) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi tetrahedra. In the eleventh O site, O(11) is bonded to one Li(3), one Li(7), one Ni(4), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the twelfth O site, O(12) is bonded to one Li(4), one Li(8), one Ni(2), and one Si(4) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi tetrahedra. In the thirteenth O site, O(13) is bonded to one Li(1), one Li(5), one Ni(3), and one Si(5) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the fourteenth O site, O(14) is bonded to one Li(2), one Li(6), one Ni(1), and one Si(6) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the fifteenth O site, O(15) is bonded to one Li(3), one Li(7), one Ni(4), and one Si(7) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the sixteenth O site, O(16) is bonded to one Li(4), one Li(8), one Ni(2), and one Si(8) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the seventeenth O site, O(17) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Ni(3), and one Si(1) atom. In the eighteenth O site, O(18) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Ni(1), and one Si(2) atom. In the nineteenth O site, O(19) is bonded to one Li(2), one Li(7), one Ni(4), and one Si(3) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the twentieth O site, O(20) is bonded in a 4-coordinate geometry to one Li(1), one Li(8), one Ni(2), and one Si(4) atom. In the twenty-first O site, O(21) is bonded to one Li(1), one Li(8), one Ni(3), and one Si(5) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the twenty-second O site, O(22) is bonded to one Li(2), one Li(7), one Ni(1), and one Si(6) atom to form a mixture of distorted corner and edge-sharing OLi2SiNi trigonal pyramids. In the twenty-third O site, O(23) is bonded in a 4-coordinate geometry to one Li(3), one Li(5), one Ni(4), and one Si(7) atom. In the twenty-fourth O site, O(24) is bonded in a 4-coordinate geometry to one Li(4), one Li(6), one Ni(2), and one Si(8) atom. is represented by the CIF card [CIF]
data_Li2Si2NiO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.571
_cell_length_b   5.572
_cell_length_c   9.408
_cell_angle_alpha   89.395
_cell_angle_beta   88.679
_cell_angle_gamma   117.176
_symmetry_Int_Tables_number   1
_cell_volume   259.683
_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  0.259  0.603  0.883  1.0
  Li  Li1  1  0.605  0.262  0.380  1.0
  Li  Li2  1  0.395  0.739  0.620  1.0
  Li  Li3  1  0.742  0.397  0.117  1.0
  Ni  Ni4  1  0.744  0.258  0.747  1.0
  Ni  Ni5  1  0.258  0.745  0.249  1.0
  O  O6  1  0.115  0.884  0.748  1.0
  O  O7  1  0.884  0.115  0.250  1.0
  O  O8  1  0.995  0.002  0.501  1.0
  O  O9  1  0.003  0.995  0.001  1.0
  O  O10  1  0.136  0.375  0.703  1.0
  O  O11  1  0.375  0.136  0.201  1.0
  O  O12  1  0.627  0.868  0.802  1.0
  O  O13  1  0.867  0.628  0.300  1.0
  O  O14  1  0.508  0.233  0.585  1.0
  O  O15  1  0.231  0.507  0.087  1.0
  O  O16  1  0.769  0.489  0.911  1.0
  O  O17  1  0.488  0.767  0.413  1.0
  Si  Si18  1  0.195  0.140  0.632  1.0
  Si  Si19  1  0.140  0.195  0.133  1.0
  Si  Si20  1  0.861  0.803  0.868  1.0
  Si  Si21  1  0.802  0.861  0.368  1.0
[/CIF]
.