Li2NiSi3O8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(7), and one O(8) atom. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(6), and one O(8) atom. Ni(1) is bonded in a distorted see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing SiO4 tetrahedra. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing SiO4 tetrahedra. In the third Si site, Si(3) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form corner-sharing SiO4 tetrahedra. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Si(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Ni(1), and one Si(3) atom.
Li2NiSi3O8 crystallizes in the monoclinic P2_1 space group. There are two inequivalent Li sites. In the first Li site, Li(1) is bonded in a 4-coordinate geometry to one O(4), one O(6), one O(7), and one O(8) atom. The Li(1)-O(4) bond length is 2.07 Å. The Li(1)-O(6) bond length is 2.44 Å. The Li(1)-O(7) bond length is 2.18 Å. The Li(1)-O(8) bond length is 2.05 Å. In the second Li site, Li(2) is bonded in a 4-coordinate geometry to one O(3), one O(5), one O(6), and one O(8) atom. The Li(2)-O(3) bond length is 2.39 Å. The Li(2)-O(5) bond length is 2.51 Å. The Li(2)-O(6) bond length is 1.99 Å. The Li(2)-O(8) bond length is 2.03 Å. Ni(1) is bonded in a distorted see-saw-like geometry to one O(4), one O(6), one O(7), and one O(8) atom. The Ni(1)-O(4) bond length is 1.95 Å. The Ni(1)-O(6) bond length is 1.97 Å. The Ni(1)-O(7) bond length is 1.95 Å. The Ni(1)-O(8) bond length is 2.01 Å. There are three inequivalent Si sites. In the first Si site, Si(1) is bonded to one O(2), one O(3), one O(4), and one O(5) atom to form corner-sharing SiO4 tetrahedra. The Si(1)-O(2) bond length is 1.65 Å. The Si(1)-O(3) bond length is 1.65 Å. The Si(1)-O(4) bond length is 1.59 Å. The Si(1)-O(5) bond length is 1.66 Å. In the second Si site, Si(2) is bonded to one O(1), one O(2), one O(3), and one O(6) atom to form corner-sharing SiO4 tetrahedra. The Si(2)-O(1) bond length is 1.64 Å. The Si(2)-O(2) bond length is 1.64 Å. The Si(2)-O(3) bond length is 1.65 Å. The Si(2)-O(6) bond length is 1.61 Å. In the third Si site, Si(3) is bonded to one O(1), one O(5), one O(7), and one O(8) atom to form corner-sharing SiO4 tetrahedra. The Si(3)-O(1) bond length is 1.67 Å. The Si(3)-O(5) bond length is 1.67 Å. The Si(3)-O(7) bond length is 1.61 Å. The Si(3)-O(8) bond length is 1.63 Å. There are eight inequivalent O sites. In the first O site, O(1) is bonded in a distorted bent 150 degrees geometry to one Si(2) and one Si(3) atom. In the second O site, O(2) is bonded in a bent 120 degrees geometry to one Si(1) and one Si(2) atom. In the third O site, O(3) is bonded in a 3-coordinate geometry to one Li(2), one Si(1), and one Si(2) atom. In the fourth O site, O(4) is bonded in a distorted trigonal planar geometry to one Li(1), one Ni(1), and one Si(1) atom. In the fifth O site, O(5) is bonded in a distorted bent 120 degrees geometry to one Li(2), one Si(1), and one Si(3) atom. In the sixth O site, O(6) is bonded in a 4-coordinate geometry to one Li(1), one Li(2), one Ni(1), and one Si(2) atom. In the seventh O site, O(7) is bonded in a 3-coordinate geometry to one Li(1), one Ni(1), and one Si(3) atom. In the eighth O site, O(8) is bonded in a distorted tetrahedral geometry to one Li(1), one Li(2), one Ni(1), and one Si(3) atom.