DOI: 10.17188/1300160
title: Materials Data on Li4Nb5V3O16 by Materials Project

description: Li4Nb5V3O16 is Spinel-derived structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four VO6 octahedra and corners with eight NbO6 octahedra. The corner-sharing octahedra tilt angles range from 49–63°. There are a spread of Li–O bond distances ranging from 1.93–2.05 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one VO6 octahedra, corners with five NbO6 octahedra, an edgeedge with one NbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 59–65°. There are a spread of Li–O bond distances ranging from 1.85–2.10 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two VO6 octahedra, corners with four NbO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 57–64°. There are a spread of Li–O bond distances ranging from 1.84–2.10 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with five VO6 octahedra and corners with seven NbO6 octahedra. The corner-sharing octahedra tilt angles range from 46–65°. There are a spread of Li–O bond distances ranging from 1.89–2.06 Å. There are five inequivalent Nb+4.40+ sites. In the first Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four NbO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one NbO6 octahedra, and edges with two VO6 octahedra. The corner-sharing octahedra tilt angles range from 49–57°. There are a spread of Nb–O bond distances ranging from 1.97–2.22 Å. In the second Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, an edgeedge with one NbO6 octahedra, edges with four VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 1.99–2.17 Å. In the third Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four VO6 octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO6 octahedra, and edges with two NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of Nb–O bond distances ranging from 1.92–2.20 Å. In the fourth Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 55–57°. There are a spread of Nb–O bond distances ranging from 2.03–2.25 Å. In the fifth Nb+4.40+ site, Nb+4.40+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 54–57°. There are a spread of Nb–O bond distances ranging from 2.03–2.25 Å. There are three inequivalent V2+ sites. In the first V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.07–2.19 Å. In the second V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent VO6 octahedra, edges with three NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.07–2.19 Å. In the third V2+ site, V2+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with five NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 49–50°. There are a spread of V–O bond distances ranging from 2.04–2.16 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the second O2- site, O2- is bonded to one Li1+, one Nb+4.40+, and two V2+ atoms to form distorted corner-sharing OLiNbV2 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb+4.40+, and two V2+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb+4.40+, and two V2+ atoms to form distorted corner-sharing OLiNbV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two Nb+4.40+, and one V2+ atom to form distorted corner-sharing OLiNb2V tetrahedra. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the seventh O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the ninth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb+4.40+, and two V2+ atoms. In the tenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+ and three Nb+4.40+ atoms. In the eleventh O2- site, O2- is bonded to one Li1+, two Nb+4.40+, and one V2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2V tetrahedra. In the twelfth O2- site, O2- is bonded to one Li1+, two Nb+4.40+, and one V2+ atom to form a mixture of distorted edge and corner-sharing OLiNb2V tetrahedra. In the thirteenth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the fourteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom. In the fifteenth O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and three Nb+4.40+ atoms. In the sixteenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two Nb+4.40+, and one V2+ atom.