Materials Data on LiVFeO4 by Materials Project

Abstract

LiFeVO4 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are three inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four VO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 9–17°. There are a spread of Li–O bond distances ranging from 2.15–2.26 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two FeO6 octahedra, corners with four VO6 octahedra, edges with two LiO6 octahedra, edges with two equivalent VO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.12–2.35 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with three VO6 octahedra, corners with three FeO6 octahedra, edges with two LiO6 octahedra, edges with three VO6 octahedra, and edges with three FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–20°. There are a spread of Li–O bond distances ranging from 2.05–2.36 Å. There are three inequivalent V5+ sites. In the first V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–14°. There are a spread of V–O bond distances ranging from 1.88–2.08 Å. In the second V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with three LiO6 octahedra, edges with two VO6 octahedra, edges with three LiO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 10–17°. There are a spread of V–O bond distances ranging from 1.87–2.07 Å. In the third V5+ site, V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with four LiO6 octahedra, edges with two equivalent LiO6 octahedra, edges with two VO6 octahedra, and edges with four FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–15°. There are a spread of V–O bond distances ranging from 1.88–2.08 Å. There are three inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 8–9°. There are a spread of Fe–O bond distances ranging from 2.00–2.09 Å. In the second Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three LiO6 octahedra, edges with two FeO6 octahedra, edges with three LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–20°. There are a spread of Fe–O bond distances ranging from 2.01–2.07 Å. In the third Fe2+ site, Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two LiO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and edges with four VO6 octahedra. The corner-sharing octahedra tilt angles range from 10–16°. There are a spread of Fe–O bond distances ranging from 1.96–2.15 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V5+, and two Fe2+ atoms to form OLi2VFe2 square pyramids that share corners with two OLi2V2Fe square pyramids, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with five OLi2VFe2 square pyramids. In the second O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Fe2+ atom. In the third O2- site, O2- is bonded to two Li1+, one V5+, and two Fe2+ atoms to form OLi2VFe2 square pyramids that share corners with three OLi2VFe2 square pyramids, a cornercorner with one OLiV2Fe trigonal pyramid, edges with five OLi2VFe2 square pyramids, and an edgeedge with one OLiV2Fe trigonal pyramid. In the fourth O2- site, O2- is bonded to one Li1+, two V5+, and one Fe2+ atom to form a mixture of distorted corner and edge-sharing OLiV2Fe trigonal pyramids. In the fifth O2- site, O2- is bonded to two Li1+, one V5+, and two Fe2+ atoms to form OLi2VFe2 square pyramids that share corners with three OLi2VFe2 square pyramids, edges with five OLi2VFe2 square pyramids, and an edgeedge with one OLiV2Fe trigonal pyramid. In the sixth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Fe2+ atom. In the seventh O2- site, O2- is bonded to two Li1+, one V5+, and two Fe2+ atoms to form OLi2VFe2 square pyramids that share corners with three OLi2VFe2 square pyramids, corners with two equivalent OLiV2Fe trigonal pyramids, and edges with five OLi2VFe2 square pyramids. In the eighth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Fe2+ atom. In the ninth O2- site, O2- is bonded to two Li1+, two V5+, and one Fe2+ atom to form OLi2V2Fe square pyramids that share corners with two OLi2VFe2 square pyramids, a cornercorner with one OLiV2Fe trigonal pyramid, edges with five OLi2VFe2 square pyramids, and an edgeedge with one OLiV2Fe trigonal pyramid. In the tenth O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, one V5+, and two Fe2+ atoms. In the eleventh O2- site, O2- is bonded in a rectangular see-saw-like geometry to one Li1+, two V5+, and one Fe2+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one V5+, and two Fe2+ atoms to form OLi2VFe2 square pyramids that share corners with three OLi2VFe2 square pyramids, a cornercorner with one OLiV2Fe trigonal pyramid, and edges with five OLi2VFe2 square pyramids.