10.17188/1301622
None Available
Materials Data on Li3Fe2SnO6 by Materials Project
LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
2020
Specialized Mix
36 MATERIALS SCIENCE
crystal structure
Li3Fe2SnO6
Fe-Li-O-Sn
The Materials Project
2020
en
Li3Fe2SnO6 is alpha Po-derived structured and crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent SnO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–3°. There are two shorter (2.15 Å) and four longer (2.23 Å) Li–O bond lengths. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share a cornercorner with one SnO6 octahedra, corners with five equivalent FeO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–9°. There are a spread of Li–O bond distances ranging from 2.15–2.27 Å. Fe+2.50+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Fe–O bond distances ranging from 2.06–2.22 Å. Sn4+ is bonded to six O2- atoms to form SnO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SnO6 octahedra, edges with four equivalent FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. There are two shorter (2.08 Å) and four longer (2.11 Å) Sn–O bond lengths. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded to three equivalent Li1+, two equivalent Fe+2.50+, and one Sn4+ atom to form a mixture of edge and corner-sharing OLi3Fe2Sn octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the second O2- site, O2- is bonded to three Li1+ and three equivalent Fe+2.50+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–7°. In the third O2- site, O2- is bonded to three Li1+, one Fe+2.50+, and two equivalent Sn4+ atoms to form a mixture of edge and corner-sharing OLi3FeSn2 octahedra. The corner-sharing octahedra tilt angles range from 0–5°.