DOI: 10.17188/1301338
title: Materials Data on Li4Nb3V5O16 by Materials Project

description: Li4Nb3V5O16 is Spinel-derived structured and crystallizes in the monoclinic Cm 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 five NbO6 octahedra and corners with seven VO6 octahedra. The corner-sharing octahedra tilt angles range from 53–62°. There are one shorter (2.00 Å) and three longer (2.01 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded in a rectangular see-saw-like geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.82–2.05 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share a cornercorner with one NbO6 octahedra, corners with five VO6 octahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 56–65°. There are a spread of Li–O bond distances ranging from 1.80–2.08 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four NbO6 octahedra and corners with eight VO6 octahedra. The corner-sharing octahedra tilt angles range from 52–63°. There are a spread of Li–O bond distances ranging from 1.97–2.03 Å. There are two inequivalent Nb5+ sites. In the first Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, and edges with five VO6 octahedra. The corner-sharing octahedral tilt angles are 51°. There are a spread of Nb–O bond distances ranging from 2.01–2.03 Å. In the second Nb5+ site, Nb5+ is bonded to six O2- atoms to form NbO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, edges with two equivalent NbO6 octahedra, edges with three VO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of Nb–O bond distances ranging from 2.00–2.11 Å. There are four inequivalent V+2.60+ sites. In the first V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, a cornercorner with one LiO4 trigonal pyramid, edges with two equivalent NbO6 octahedra, and edges with three VO6 octahedra. The corner-sharing octahedral tilt angles are 52°. There are a spread of V–O bond distances ranging from 2.01–2.11 Å. In the second V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with four equivalent 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 equivalent VO6 octahedra. The corner-sharing octahedra tilt angles range from 51–53°. There are a spread of V–O bond distances ranging from 2.05–2.19 Å. In the third V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, corners with three LiO4 tetrahedra, an edgeedge with one VO6 octahedra, edges with four equivalent NbO6 octahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedral tilt angles are 53°. There are a spread of V–O bond distances ranging from 2.07–2.15 Å. In the fourth V+2.60+ site, V+2.60+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent NbO6 octahedra, corners with four equivalent VO6 octahedra, corners with three equivalent LiO4 tetrahedra, an edgeedge with one VO6 octahedra, and edges with two equivalent NbO6 octahedra. The corner-sharing octahedra tilt angles range from 51–52°. There are a spread of V–O bond distances ranging from 2.02–2.14 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V+2.60+ atoms. In the second O2- site, O2- is bonded to one Li1+ and three V+2.60+ atoms to form distorted corner-sharing OLiV3 tetrahedra. In the third O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two equivalent V+2.60+ atoms. In the fourth O2- site, O2- is bonded to one Li1+, one Nb5+, and two equivalent V+2.60+ atoms to form distorted corner-sharing OLiNbV2 tetrahedra. In the fifth O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and one V+2.60+ atom to form distorted corner-sharing OLiNb2V tetrahedra. In the sixth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V+2.60+ atoms. In the seventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+ and three V+2.60+ atoms. In the eighth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one V+2.60+ atom. In the ninth O2- site, O2- is bonded to one Li1+, one Nb5+, and two V+2.60+ atoms to form distorted OLiNbV2 trigonal pyramids that share corners with two equivalent OLiNb2V tetrahedra, a cornercorner with one OLiNbV2 trigonal pyramid, and an edgeedge with one OLiNbV2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one V+2.60+ atom. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one Nb5+, and two V+2.60+ atoms. In the twelfth O2- site, O2- is bonded in a distorted rectangular see-saw-like geometry to one Li1+, two equivalent Nb5+, and one V+2.60+ atom.