Materials Data on Li7VO5F by Materials Project

Abstract

Li7VO5F crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are seven inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with six LiO4 tetrahedra, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, and edges with two LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 3–60°. There are a spread of Li–O bond distances ranging from 1.90–2.10 Å. In the second Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with three equivalent LiO3F tetrahedra, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 13–59°. There are a spread of Li–O bond distances ranging from 1.84–2.00 Å. The Li–F bond length is 1.88 Å. In the third Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with eight LiO3F tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent LiO5F octahedra, edges with three equivalent VO5F octahedra, edges with four LiO3F tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.07–2.51 Å. The Li–F bond length is 2.26 Å. In the fourth Li1+ site, Li1+ is bonded to five O2- and one F1- atom to form distorted LiO5F octahedra that share corners with eight LiO3F tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with three equivalent LiO5F octahedra, edges with three equivalent VO5F octahedra, edges with four LiO3F tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 2.04–2.48 Å. The Li–F bond length is 2.17 Å. In the fifth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with three equivalent LiO3F tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, and edges with two LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 15–64°. There are a spread of Li–O bond distances ranging from 1.87–2.05 Å. In the sixth Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form LiO3F tetrahedra that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with three equivalent LiO4 tetrahedra, corners with three equivalent LiO4 trigonal pyramids, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, and edges with two LiO3F tetrahedra. The corner-sharing octahedra tilt angles range from 14–63°. There are a spread of Li–O bond distances ranging from 1.93–2.02 Å. The Li–F bond length is 1.91 Å. In the seventh Li1+ site, Li1+ is bonded to three O2- and one F1- atom to form distorted LiO3F tetrahedra that share corners with two equivalent VO5F octahedra, corners with four LiO5F octahedra, corners with three equivalent LiO3F tetrahedra, an edgeedge with one VO5F octahedra, edges with two LiO5F octahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. The corner-sharing octahedra tilt angles range from 17–59°. There are a spread of Li–O bond distances ranging from 1.91–2.04 Å. The Li–F bond length is 1.94 Å. V4+ is bonded to five O2- and one F1- atom to form distorted VO5F octahedra that share corners with eight LiO3F tetrahedra, corners with two equivalent LiO4 trigonal pyramids, edges with six LiO5F octahedra, edges with four LiO3F tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of V–O bond distances ranging from 1.86–2.10 Å. The V–F bond length is 2.48 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OLi5V octahedra. In the second O2- site, O2- is bonded to six Li1+ and one V4+ atom to form a mixture of distorted edge and corner-sharing OLi6V pentagonal bipyramids. The corner-sharing octahedral tilt angles are 6°. In the third O2- site, O2- is bonded in a 5-coordinate geometry to five Li1+ and one V4+ atom. In the fourth O2- site, O2- is bonded in a 6-coordinate geometry to five Li1+ and one V4+ atom. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Li1+ and one V4+ atom. F1- is bonded in a 6-coordinate geometry to five Li1+ and one V4+ atom.