Materials Data on Li2NbV3O8 by Materials Project

Abstract

Li2NbV3O8 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 1°. There are a spread of Li–O bond distances ranging from 1.99–2.12 Å. In the second Li1+ site, Li1+ is bonded to five O2- atoms to form LiO5 square pyramids that share a cornercorner with one VO6 octahedra, corners with two equivalent LiO5 square pyramids, edges with four VO6 octahedra, and an edgeedge with one LiO5 square pyramid. The corner-sharing octahedral tilt angles are 6°. There are a spread of Li–O bond distances ranging from 2.06–2.16 Å. Nb5+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Nb–O bond distances ranging from 1.79–2.41 Å. There are three inequivalent V3+ sites. In the first V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one VO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 15°. There are a spread of V–O bond distances ranging from 1.87–2.16 Å. In the second V3+ site, V3+ is bonded to six O2- atoms to form VO6 octahedra that share corners with two equivalent VO6 octahedra, a cornercorner with one LiO5 square pyramid, an edgeedge with one VO6 octahedra, and edges with four LiO5 square pyramids. The corner-sharing octahedral tilt angles are 11°. There are a spread of V–O bond distances ranging from 2.00–2.14 Å. In the third V3+ site, V3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of V–O bond distances ranging from 1.80–2.54 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and three V3+ atoms to form OLi2V3 square pyramids that share corners with two equivalent OLi2V3 square pyramids, corners with two OLi2V3 trigonal bipyramids, an edgeedge with one OLi2NbV2 square pyramid, and edges with seven OLiNb2V2 trigonal bipyramids. In the second O2- site, O2- is bonded to one Li1+, two equivalent Nb5+, and two V3+ atoms to form distorted OLiNb2V2 trigonal bipyramids that share a cornercorner with one OLi2NbV2 square pyramid, corners with three OLiNb2V2 trigonal bipyramids, edges with three OLi2V3 square pyramids, and edges with five OLi2V3 trigonal bipyramids. In the third O2- site, O2- is bonded in a linear geometry to two V3+ atoms. In the fourth O2- site, O2- is bonded to two equivalent Li1+ and three V3+ atoms to form OLi2V3 trigonal bipyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLi2V3 trigonal bipyramids, edges with four OLi2V3 square pyramids, and edges with four OLiNb2V2 trigonal bipyramids. In the fifth O2- site, O2- is bonded to two equivalent Li1+, one Nb5+, and two V3+ atoms to form OLi2NbV2 trigonal bipyramids that share a cornercorner with one OLi2NbV2 square pyramid, corners with three OLiNb2V2 trigonal bipyramids, edges with four OLi2V3 square pyramids, and edges with four OLiNb2V2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a linear geometry to one Nb5+ and one V3+ atom. In the seventh O2- site, O2- is bonded to one Li1+, one Nb5+, and three V3+ atoms to form distorted OLiNbV3 trigonal bipyramids that share a cornercorner with one OLi2V3 square pyramid, corners with three OLi2V3 trigonal bipyramids, edges with three OLi2V3 square pyramids, and edges with five OLiNb2V2 trigonal bipyramids. In the eighth O2- site, O2- is bonded to two Li1+, one Nb5+, and two equivalent V3+ atoms to form OLi2NbV2 square pyramids that share corners with two equivalent OLi2NbV2 square pyramids, corners with two OLiNb2V2 trigonal bipyramids, an edgeedge with one OLi2V3 square pyramid, and edges with seven OLiNb2V2 trigonal bipyramids.