DOI: 10.17188/1297783
title: Materials Data on Li9Fe5(SiO8)2 by Materials Project

description: Li9Fe5(SiO8)2 is Caswellsilverite-derived structured and crystallizes in the monoclinic P2/m space group. The structure is three-dimensional. there are six 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 SiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with two equivalent SiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 6–10°. There are a spread of Li–O bond distances ranging from 2.12–2.38 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent SiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. There are a spread of Li–O bond distances ranging from 2.13–2.31 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four FeO6 octahedra, edges with two equivalent SiO6 octahedra, edges with four FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–16°. There are a spread of Li–O bond distances ranging from 2.06–2.17 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedra tilt angles range from 4–5°. There are two shorter (2.13 Å) and four longer (2.15 Å) Li–O bond lengths. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent FeO6 octahedra, edges with four equivalent SiO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are four shorter (2.07 Å) and two longer (2.12 Å) Li–O bond lengths. In the sixth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with four equivalent FeO6 octahedra, edges with four equivalent SiO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 13–16°. There are two shorter (2.08 Å) and four longer (2.12 Å) Li–O bond lengths. There are three inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with two equivalent SiO6 octahedra, edges with three FeO6 octahedra, and edges with seven LiO6 octahedra. The corner-sharing octahedra tilt angles range from 5–16°. There are a spread of Fe–O bond distances ranging from 1.98–2.09 Å. In the second Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with six LiO6 octahedra, and edges with six FeO6 octahedra. The corner-sharing octahedral tilt angles are 4°. There are four shorter (2.04 Å) and two longer (2.05 Å) Fe–O bond lengths. In the third Fe3+ site, Fe3+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with five FeO6 octahedra, and edges with six LiO6 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. There are a spread of Fe–O bond distances ranging from 2.04–2.08 Å. Si4+ is bonded to six O2- atoms to form SiO6 octahedra that share corners with six LiO6 octahedra, an edgeedge with one SiO6 octahedra, edges with three FeO6 octahedra, and edges with eight LiO6 octahedra. The corner-sharing octahedra tilt angles range from 2–10°. There are a spread of Si–O bond distances ranging from 1.80–1.90 Å. There are five inequivalent O2- sites. In the first O2- site, O2- is bonded to four Li1+, one Fe3+, and one Si4+ atom to form a mixture of distorted edge and corner-sharing OLi4FeSi octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the second O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form a mixture of edge and corner-sharing OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–9°. In the third O2- site, O2- is bonded to three Li1+, two Fe3+, and one Si4+ atom to form OLi3Fe2Si octahedra that share corners with six OLi3Fe2Si octahedra and edges with twelve OLi4FeSi octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the fourth O2- site, O2- is bonded to three Li1+ and three Fe3+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe2Si octahedra and edges with twelve OLi3Fe3 octahedra. The corner-sharing octahedra tilt angles range from 0–3°. In the fifth O2- site, O2- is bonded to four Li1+ and two equivalent Si4+ atoms to form OLi4Si2 octahedra that share corners with six OLi3Fe2Si octahedra and edges with twelve OLi4FeSi octahedra. The corner-sharing octahedra tilt angles range from 0–3°.