Materials Data on Li5Fe11O16 by Materials Project

Dataset · Fri Jun 05 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1292844· OSTI ID:1292844

Li5Fe11O16 is Caswellsilverite-like structured and crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Li–O bond distances ranging from 2.10–2.25 Å. In the second Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Li–O bond distances ranging from 2.07–2.22 Å. In the third Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Li–O bond distances ranging from 2.06–2.22 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 four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–6°. There are a spread of Li–O bond distances ranging from 2.10–2.28 Å. In the fifth Li1+ site, Li1+ is bonded to six O2- atoms to form LiO6 octahedra that share corners with six FeO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with ten FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–7°. There are a spread of Li–O bond distances ranging from 2.08–2.28 Å. There are eleven inequivalent Fe+2.45+ sites. In the first Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 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 1–9°. There are a spread of Fe–O bond distances ranging from 2.02–2.24 Å. In the second Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–7°. There are a spread of Fe–O bond distances ranging from 1.97–2.15 Å. In the third Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 5–7°. There are a spread of Fe–O bond distances ranging from 2.00–2.14 Å. In the fourth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–9°. There are a spread of Fe–O bond distances ranging from 2.06–2.18 Å. In the fifth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.07–2.17 Å. In the sixth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. There are a spread of Fe–O bond distances ranging from 2.09–2.26 Å. In the seventh Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with five LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 1–8°. There are a spread of Fe–O bond distances ranging from 2.14–2.22 Å. In the eighth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–7°. There are a spread of Fe–O bond distances ranging from 2.00–2.21 Å. In the ninth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six FeO6 octahedra, edges with five LiO6 octahedra, and edges with seven FeO6 octahedra. The corner-sharing octahedra tilt angles range from 2–9°. There are a spread of Fe–O bond distances ranging from 2.04–2.13 Å. In the tenth Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with three equivalent LiO6 octahedra, corners with three equivalent FeO6 octahedra, edges with four LiO6 octahedra, and edges with eight FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of Fe–O bond distances ranging from 2.05–2.28 Å. In the eleventh Fe+2.45+ site, Fe+2.45+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with six LiO6 octahedra, edges with three LiO6 octahedra, and edges with nine FeO6 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. There are a spread of Fe–O bond distances ranging from 2.06–2.19 Å. There are sixteen inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 3–8°. In the second O2- site, O2- is bonded to one Li1+ and five Fe+2.45+ atoms to form OLiFe5 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the third O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form a mixture of corner and edge-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form a mixture of corner and edge-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 1–4°. In the fifth O2- site, O2- is bonded to three Li1+ and three Fe+2.45+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the sixth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the seventh O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form a mixture of corner and edge-sharing OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°. In the eighth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. In the ninth O2- site, O2- is bonded to one Li1+ and five Fe+2.45+ atoms to form OLiFe5 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 2–6°. In the tenth O2- site, O2- is bonded to one Li1+ and five Fe+2.45+ atoms to form OLiFe5 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the eleventh O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. In the twelfth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–8°. In the thirteenth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLiFe5 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 2–5°. In the fourteenth O2- site, O2- is bonded to one Li1+ and five Fe+2.45+ atoms to form a mixture of corner and edge-sharing OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 3–5°. In the fifteenth O2- site, O2- is bonded to two Li1+ and four Fe+2.45+ atoms to form OLi2Fe4 octahedra that share corners with six OLi2Fe4 octahedra and edges with twelve OLiFe5 octahedra. The corner-sharing octahedra tilt angles range from 2–4°. In the sixteenth O2- site, O2- is bonded to three Li1+ and three Fe+2.45+ atoms to form OLi3Fe3 octahedra that share corners with six OLi3Fe3 octahedra and edges with twelve OLi2Fe4 octahedra. The corner-sharing octahedra tilt angles range from 1–5°.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1292844
• Report Number(s): mp-762692
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O
Li5Fe11O16
crystal structure