Li3NiSiO5 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. In the second Li site, Li(2) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. In the third Li site, Li(3) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Si(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Si(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-14°. Si(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted SiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Si(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Ni(1), and one Si(1) atom to form OLi4SiNi octahedra that share  a cornercorner with one O(3)Li3Si2Ni octahedra,  a cornercorner with one O(2)Li4SiNi octahedra, corners with two equivalent O(5)Li3SiNi2 octahedra, corners with two equivalent O(4)Li4SiNi octahedra,  an edgeedge with one O(1)Li4SiNi octahedra, edges with two equivalent O(5)Li3SiNi2 octahedra, edges with three equivalent O(3)Li3Si2Ni octahedra, edges with three equivalent O(2)Li4SiNi octahedra, and edges with three equivalent O(4)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the second O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Ni(1), and one Si(1) atom to form OLi4SiNi octahedra that share  a cornercorner with one O(5)Li3SiNi2 octahedra,  a cornercorner with one O(1)Li4SiNi octahedra, corners with two equivalent O(3)Li3Si2Ni octahedra, corners with two equivalent O(4)Li4SiNi octahedra,  an edgeedge with one O(2)Li4SiNi octahedra, edges with two equivalent O(3)Li3Si2Ni octahedra, edges with three equivalent O(5)Li3SiNi2 octahedra, edges with three equivalent O(1)Li4SiNi octahedra, and edges with three equivalent O(4)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Ni(1), and two equivalent Si(1) atoms to form distorted OLi3Si2Ni octahedra that share  a cornercorner with one O(1)Li4SiNi octahedra,  a cornercorner with one O(4)Li4SiNi octahedra, corners with two equivalent O(5)Li3SiNi2 octahedra, corners with two equivalent O(2)Li4SiNi octahedra, edges with two equivalent O(3)Li3Si2Ni octahedra, edges with two equivalent O(2)Li4SiNi octahedra, edges with two equivalent O(4)Li4SiNi octahedra, edges with three equivalent O(5)Li3SiNi2 octahedra, and edges with three equivalent O(1)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the fourth O site, O(4) is bonded to two equivalent Li(2), two equivalent Li(3), one Ni(1), and one Si(1) atom to form distorted OLi4SiNi octahedra that share  a cornercorner with one O(3)Li3Si2Ni octahedra,  a cornercorner with one O(5)Li3SiNi2 octahedra, corners with two equivalent O(1)Li4SiNi octahedra, corners with two equivalent O(2)Li4SiNi octahedra, edges with two equivalent O(3)Li3Si2Ni octahedra, edges with two equivalent O(5)Li3SiNi2 octahedra, edges with two equivalent O(4)Li4SiNi octahedra, edges with three equivalent O(1)Li4SiNi octahedra, and edges with three equivalent O(2)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Si(1) atom to form OLi3SiNi2 octahedra that share  a cornercorner with one O(2)Li4SiNi octahedra,  a cornercorner with one O(4)Li4SiNi octahedra, corners with two equivalent O(3)Li3Si2Ni octahedra, corners with two equivalent O(1)Li4SiNi octahedra, edges with two equivalent O(5)Li3SiNi2 octahedra, edges with two equivalent O(1)Li4SiNi octahedra, edges with two equivalent O(4)Li4SiNi octahedra, edges with three equivalent O(3)Li3Si2Ni octahedra, and edges with three equivalent O(2)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 4-13°.
Li3NiSiO5 is Caswellsilverite-derived structured and crystallizes in the triclinic P-1 space group. There are three inequivalent Li sites. In the first Li site, Li(1) is bonded to one O(1), one O(2), two equivalent O(3), and two equivalent O(5) atoms to form LiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Ni(1)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 7-14°. The Li(1)-O(1) bond length is 2.06 Å. The Li(1)-O(2) bond length is 2.06 Å. There is one shorter (2.12 Å) and one longer (2.14 Å) Li(1)-O(3) bond length. There is one shorter (2.13 Å) and one longer (2.16 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(5), two equivalent O(2), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra, corners with two equivalent Si(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Si(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-13°. The Li(2)-O(1) bond length is 2.22 Å. The Li(2)-O(5) bond length is 2.09 Å. There is one shorter (2.10 Å) and one longer (2.23 Å) Li(2)-O(2) bond length. There is one shorter (2.00 Å) and one longer (2.02 Å) Li(2)-O(4) bond length. In the third Li site, Li(3) is bonded to one O(2), one O(3), two equivalent O(1), and two equivalent O(4) atoms to form LiO6 octahedra that share  a cornercorner with one Li(1)O6 octahedra,  a cornercorner with one Si(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Li(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-14°. The Li(3)-O(2) bond length is 2.13 Å. The Li(3)-O(3) bond length is 2.17 Å. There is one shorter (2.09 Å) and one longer (2.11 Å) Li(3)-O(1) bond length. There is one shorter (1.98 Å) and one longer (2.00 Å) Li(3)-O(4) bond length. Ni(1) is bonded to one O(1), one O(2), one O(3), one O(4), and two equivalent O(5) atoms to form NiO6 octahedra that share  a cornercorner with one Li(2)O6 octahedra,  a cornercorner with one Si(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(3)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Si(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-14°. The Ni(1)-O(1) bond length is 1.92 Å. The Ni(1)-O(2) bond length is 1.91 Å. The Ni(1)-O(3) bond length is 1.91 Å. The Ni(1)-O(4) bond length is 2.20 Å. There is one shorter (1.92 Å) and one longer (2.13 Å) Ni(1)-O(5) bond length. Si(1) is bonded to one O(1), one O(2), one O(4), one O(5), and two equivalent O(3) atoms to form distorted SiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra,  a cornercorner with one Ni(1)O6 octahedra, corners with two equivalent Li(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Si(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with three equivalent Li(1)O6 octahedra, edges with three equivalent Li(3)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-11°. The Si(1)-O(1) bond length is 1.78 Å. The Si(1)-O(2) bond length is 1.78 Å. The Si(1)-O(4) bond length is 1.70 Å. The Si(1)-O(5) bond length is 1.82 Å. There is one shorter (1.82 Å) and one longer (2.19 Å) Si(1)-O(3) bond length. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), two equivalent Li(3), one Ni(1), and one Si(1) atom to form OLi4SiNi octahedra that share  a cornercorner with one O(3)Li3Si2Ni octahedra,  a cornercorner with one O(2)Li4SiNi octahedra, corners with two equivalent O(5)Li3SiNi2 octahedra, corners with two equivalent O(4)Li4SiNi octahedra,  an edgeedge with one O(1)Li4SiNi octahedra, edges with two equivalent O(5)Li3SiNi2 octahedra, edges with three equivalent O(3)Li3Si2Ni octahedra, edges with three equivalent O(2)Li4SiNi octahedra, and edges with three equivalent O(4)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 4-13°. In the second O site, O(2) is bonded to one Li(1), one Li(3), two equivalent Li(2), one Ni(1), and one Si(1) atom to form OLi4SiNi octahedra that share  a cornercorner with one O(5)Li3SiNi2 octahedra,  a cornercorner with one O(1)Li4SiNi octahedra, corners with two equivalent O(3)Li3Si2Ni octahedra, corners with two equivalent O(4)Li4SiNi octahedra,  an edgeedge with one O(2)Li4SiNi octahedra, edges with two equivalent O(3)Li3Si2Ni octahedra, edges with three equivalent O(5)Li3SiNi2 octahedra, edges with three equivalent O(1)Li4SiNi octahedra, and edges with three equivalent O(4)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 4-16°. In the third O site, O(3) is bonded to one Li(3), two equivalent Li(1), one Ni(1), and two equivalent Si(1) atoms to form distorted OLi3Si2Ni octahedra that share  a cornercorner with one O(1)Li4SiNi octahedra,  a cornercorner with one O(4)Li4SiNi octahedra, corners with two equivalent O(5)Li3SiNi2 octahedra, corners with two equivalent O(2)Li4SiNi octahedra, edges with two equivalent O(3)Li3Si2Ni octahedra, edges with two equivalent O(2)Li4SiNi octahedra, edges with two equivalent O(4)Li4SiNi octahedra, edges with three equivalent O(5)Li3SiNi2 octahedra, and edges with three equivalent O(1)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 5-16°. In the fourth O site, O(4) is bonded to two equivalent Li(2), two equivalent Li(3), one Ni(1), and one Si(1) atom to form distorted OLi4SiNi octahedra that share  a cornercorner with one O(3)Li3Si2Ni octahedra,  a cornercorner with one O(5)Li3SiNi2 octahedra, corners with two equivalent O(1)Li4SiNi octahedra, corners with two equivalent O(2)Li4SiNi octahedra, edges with two equivalent O(3)Li3Si2Ni octahedra, edges with two equivalent O(5)Li3SiNi2 octahedra, edges with two equivalent O(4)Li4SiNi octahedra, edges with three equivalent O(1)Li4SiNi octahedra, and edges with three equivalent O(2)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 4-10°. In the fifth O site, O(5) is bonded to one Li(2), two equivalent Li(1), two equivalent Ni(1), and one Si(1) atom to form OLi3SiNi2 octahedra that share  a cornercorner with one O(2)Li4SiNi octahedra,  a cornercorner with one O(4)Li4SiNi octahedra, corners with two equivalent O(3)Li3Si2Ni octahedra, corners with two equivalent O(1)Li4SiNi octahedra, edges with two equivalent O(5)Li3SiNi2 octahedra, edges with two equivalent O(1)Li4SiNi octahedra, edges with two equivalent O(4)Li4SiNi octahedra, edges with three equivalent O(3)Li3Si2Ni octahedra, and edges with three equivalent O(2)Li4SiNi octahedra. The corner-sharing octahedral tilt angles range from 4-13°.