Li5V3(NiO5)2 is High Pressure (4-7GPa) Tellurium-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 in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. Ni(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 NiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-21°. There are five inequivalent O sites. In the first O site, O(1) is bonded to one Li(1), one Li(2), one V(1), two equivalent V(2), and one Ni(1) atom to form distorted OLi2V3Ni octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra, corners with two equivalent O(5)Li4VNi octahedra,  an edgeedge with one O(1)Li2V3Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, edges with two equivalent O(5)Li4VNi octahedra, and edges with four equivalent O(2)Li2V3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to two equivalent Li(2), one V(1), two equivalent V(2), and one Ni(1) atom to form OLi2V3Ni octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(3)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra, edges with two equivalent O(2)Li2V3Ni octahedra, edges with two equivalent O(5)Li4VNi octahedra, and edges with four equivalent O(1)Li2V3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(2)Li2V3Ni octahedra,  an edgeedge with one O(2)Li2V3Ni octahedra, edges with two equivalent O(1)Li2V3Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, and edges with four equivalent O(5)Li4VNi octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(1), one V(2), and one Ni(1) atom to form distorted OLi4VNi octahedra that share  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(1)Li2V3Ni octahedra,  an edgeedge with one O(5)Li4VNi octahedra, edges with two equivalent O(1)Li2V3Ni octahedra, edges with two equivalent O(2)Li2V3Ni octahedra, and edges with four equivalent O(3)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°.
Li5V3(NiO5)2 is High Pressure (4-7GPa) Tellurium-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 in a 6-coordinate geometry to one O(1), one O(4), two equivalent O(3), and two equivalent O(5) atoms. The Li(1)-O(1) bond length is 2.32 Å. The Li(1)-O(4) bond length is 2.57 Å. There is one shorter (1.99 Å) and one longer (2.00 Å) Li(1)-O(3) bond length. There is one shorter (2.14 Å) and one longer (2.23 Å) Li(1)-O(5) bond length. In the second Li site, Li(2) is bonded to one O(1), one O(3), one O(4), one O(5), and two equivalent O(2) atoms to form distorted LiO6 octahedra that share  a cornercorner with one Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with three equivalent Ni(1)O6 octahedra,  an edgeedge with one Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-21°. The Li(2)-O(1) bond length is 2.20 Å. The Li(2)-O(3) bond length is 1.93 Å. The Li(2)-O(4) bond length is 2.08 Å. The Li(2)-O(5) bond length is 2.08 Å. There is one shorter (2.34 Å) and one longer (2.43 Å) Li(2)-O(2) bond length. In the third Li site, Li(3) is bonded to two equivalent O(3), two equivalent O(4), and two equivalent O(5) atoms to form LiO6 octahedra that share corners with two equivalent Li(2)O6 octahedra, corners with two equivalent V(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent V(2)O6 octahedra, and edges with four equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 10-16°. Both Li(3)-O(3) bond lengths are 2.07 Å. Both Li(3)-O(4) bond lengths are 2.23 Å. Both Li(3)-O(5) bond lengths are 2.20 Å. There are two inequivalent V sites. In the first V site, V(1) is bonded to two equivalent O(1), two equivalent O(2), and two equivalent O(4) atoms to form VO6 octahedra that share corners with two equivalent Li(3)O6 octahedra, corners with two equivalent V(2)O6 octahedra, corners with two equivalent Ni(1)O6 octahedra, edges with two equivalent Ni(1)O6 octahedra, edges with four equivalent Li(2)O6 octahedra, and edges with four equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 9-10°. Both V(1)-O(1) bond lengths are 2.07 Å. Both V(1)-O(2) bond lengths are 2.11 Å. Both V(1)-O(4) bond lengths are 2.00 Å. In the second V site, V(2) is bonded to one O(4), one O(5), two equivalent O(1), and two equivalent O(2) atoms to form VO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with two equivalent Li(2)O6 octahedra,  an edgeedge with one Li(3)O6 octahedra, edges with two equivalent V(1)O6 octahedra, edges with two equivalent V(2)O6 octahedra, edges with three equivalent Li(2)O6 octahedra, and edges with three equivalent Ni(1)O6 octahedra. The corner-sharing octahedral tilt angles range from 1-18°. The V(2)-O(4) bond length is 1.97 Å. The V(2)-O(5) bond length is 1.77 Å. There is one shorter (2.02 Å) and one longer (2.13 Å) V(2)-O(1) bond length. There is one shorter (2.02 Å) and one longer (2.04 Å) V(2)-O(2) bond length. Ni(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 NiO6 octahedra that share  a cornercorner with one V(1)O6 octahedra, corners with three equivalent Li(2)O6 octahedra,  an edgeedge with one V(1)O6 octahedra,  an edgeedge with one Ni(1)O6 octahedra, edges with two equivalent Li(2)O6 octahedra, edges with two equivalent Li(3)O6 octahedra, and edges with three equivalent V(2)O6 octahedra. The corner-sharing octahedral tilt angles range from 3-21°. The Ni(1)-O(1) bond length is 2.38 Å. The Ni(1)-O(2) bond length is 2.19 Å. The Ni(1)-O(4) bond length is 2.08 Å. The Ni(1)-O(5) bond length is 2.15 Å. There is one shorter (1.99 Å) and one longer (2.02 Å) Ni(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), one V(1), two equivalent V(2), and one Ni(1) atom to form distorted OLi2V3Ni octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra, corners with two equivalent O(5)Li4VNi octahedra,  an edgeedge with one O(1)Li2V3Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, edges with two equivalent O(5)Li4VNi octahedra, and edges with four equivalent O(2)Li2V3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-14°. In the second O site, O(2) is bonded to two equivalent Li(2), one V(1), two equivalent V(2), and one Ni(1) atom to form OLi2V3Ni octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(3)Li4Ni2 octahedra,  an edgeedge with one O(3)Li4Ni2 octahedra, edges with two equivalent O(2)Li2V3Ni octahedra, edges with two equivalent O(5)Li4VNi octahedra, and edges with four equivalent O(1)Li2V3Ni octahedra. The corner-sharing octahedral tilt angles range from 0-15°. In the third O site, O(3) is bonded to one Li(2), one Li(3), two equivalent Li(1), and two equivalent Ni(1) atoms to form OLi4Ni2 octahedra that share  a cornercorner with one O(1)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(2)Li2V3Ni octahedra,  an edgeedge with one O(2)Li2V3Ni octahedra, edges with two equivalent O(1)Li2V3Ni octahedra, edges with two equivalent O(3)Li4Ni2 octahedra, and edges with four equivalent O(5)Li4VNi octahedra. The corner-sharing octahedral tilt angles range from 0-16°. In the fourth O site, O(4) is bonded in a 6-coordinate geometry to one Li(1), one Li(2), one Li(3), one V(1), one V(2), and one Ni(1) atom. In the fifth O site, O(5) is bonded to one Li(2), one Li(3), two equivalent Li(1), one V(2), and one Ni(1) atom to form distorted OLi4VNi octahedra that share  a cornercorner with one O(2)Li2V3Ni octahedra,  a cornercorner with one O(3)Li4Ni2 octahedra,  a cornercorner with one O(5)Li4VNi octahedra, corners with two equivalent O(1)Li2V3Ni octahedra,  an edgeedge with one O(5)Li4VNi octahedra, edges with two equivalent O(1)Li2V3Ni octahedra, edges with two equivalent O(2)Li2V3Ni octahedra, and edges with four equivalent O(3)Li4Ni2 octahedra. The corner-sharing octahedral tilt angles range from 0-16°.