Materials Data on Li3VFe3O8 by Materials Project
Li3VFe3O8 crystallizes in the monoclinic Cc 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 seven FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–49°. There are a spread of Li–O bond distances ranging from 2.00–2.29 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–47°. There are a spread of Li–O bond distances ranging from 1.99–2.26 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with seven FeO6 octahedra, edges with two equivalent VO6 octahedra, edges with two FeO6 octahedra, edges with four LiO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–49°. There are a spread of Li–O bond distances ranging from 1.99–2.29 Å. V5+ is bonded to six O2- atoms to form VO6 octahedra that share corners with six FeO6 octahedra, edges with three FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 49–52°. There are a spread of V–O bond distances ranging from 1.88–2.04 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two LiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–51°. There are a spread of Fe–O bond distances ranging from 2.00–2.13 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two LiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–52°. There are a spread of Fe–O bond distances ranging from 2.02–2.08 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent VO6 octahedra, corners with seven LiO6 octahedra, an edgeedge with one VO6 octahedra, edges with two LiO6 octahedra, edges with four FeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–50°. There are a spread of Fe–O bond distances ranging from 2.02–2.11 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one V5+, and two Fe+2.67+ atoms to form distorted OLi2VFe2 trigonal bipyramids that share corners with seven OLi2VFe2 square pyramids, a cornercorner with one OLi2VFe2 trigonal bipyramid, edges with two equivalent OLi3Fe3 octahedra, edges with two equivalent OLi3Fe3 pentagonal pyramids, edges with two OLi2VFe2 square pyramids, and an edgeedge with one OLi2VFe2 trigonal bipyramid. In the second O2- site, O2- is bonded to three Li1+ and three Fe+2.67+ atoms to form distorted OLi3Fe3 pentagonal pyramids that share corners with six equivalent OLi3Fe3 octahedra, edges with six OLi2VFe2 square pyramids, and edges with four OLi2VFe2 trigonal bipyramids. The corner-sharing octahedra tilt angles range from 1–10°. In the third O2- site, O2- is bonded to two Li1+, one V5+, and two Fe+2.67+ atoms to form OLi2VFe2 square pyramids that share corners with two OLi2VFe2 square pyramids, corners with three OLi2VFe2 trigonal bipyramids, edges with two equivalent OLi3Fe3 octahedra, edges with two equivalent OLi3Fe3 pentagonal pyramids, edges with two OLi2VFe2 square pyramids, and edges with two OLi2VFe2 trigonal bipyramids. In the fourth O2- site, O2- is bonded to two Li1+, one V5+, and two Fe+2.67+ atoms to form distorted OLi2VFe2 trigonal bipyramids that share corners with seven OLi2VFe2 square pyramids, a cornercorner with one OLi2VFe2 trigonal bipyramid, edges with two equivalent OLi3Fe3 octahedra, edges with two equivalent OLi3Fe3 pentagonal pyramids, edges with two OLi2VFe2 square pyramids, and an edgeedge with one OLi2VFe2 trigonal bipyramid. In the fifth O2- site, O2- is bonded to three Li1+ and three Fe+2.67+ atoms to form OLi3Fe3 octahedra that share corners with six equivalent OLi3Fe3 pentagonal pyramids, edges with six OLi2VFe2 square pyramids, and edges with four OLi2VFe2 trigonal bipyramids. In the sixth O2- site, O2- is bonded in a 5-coordinate geometry to two Li1+, one V5+, and two Fe+2.67+ atoms. In the seventh O2- site, O2- is bonded to two Li1+, one V5+, and two Fe+2.67+ atoms to form OLi2VFe2 square pyramids that share corners with two OLi2VFe2 square pyramids, corners with six OLi2VFe2 trigonal bipyramids, edges with two equivalent OLi3Fe3 octahedra, edges with two equivalent OLi3Fe3 pentagonal pyramids, edges with two OLi2VFe2 square pyramids, and an edgeedge with one OLi2VFe2 trigonal bipyramid. In the eighth O2- site, O2- is bonded to two Li1+, one V5+, and two Fe+2.67+ atoms to form OLi2VFe2 square pyramids that share corners with two OLi2VFe2 square pyramids, corners with five OLi2VFe2 trigonal bipyramids, edges with two equivalent OLi3Fe3 octahedra, edges with two equivalent OLi3Fe3 pentagonal pyramids, edges with two OLi2VFe2 square pyramids, and an edgeedge with one OLi2VFe2 trigonal bipyramid.