Materials Data on Li3Fe2(SiO4)2 by Materials Project

Dataset · Mon May 04 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1308831· OSTI ID:1308831

Li3Fe2(SiO4)2 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 four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.95–2.26 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.57 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.90–2.14 Å. There are two inequivalent Fe+2.50+ sites. In the first Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.95 Å. In the second Fe+2.50+ site, Fe+2.50+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.93–2.12 Å. There are two inequivalent Si4+ sites. In the first Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.59–1.69 Å. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.72 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal planar geometry to two Li1+ and one Si4+ atom. In the second O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two Fe+2.50+ and one Si4+ atom. In the third O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fourth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the fifth O2- site, O2- is bonded to two Li1+, one Fe+2.50+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the sixth O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.50+, and one Si4+ atom. In the seventh O2- site, O2- is bonded to one Li1+, two Fe+2.50+, and one Si4+ atom to form distorted corner-sharing OLiFe2Si tetrahedra. In the eighth O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form corner-sharing OLi3Si tetrahedra.

• 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: 1308831
• Report Number(s): mp-850922
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O-Si
Li3Fe2(SiO4)2
crystal structure