Materials Data on Li4Fe3(SiO4)3 by Materials Project

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

DOI:https://doi.org/10.17188/1305789· OSTI ID:1305789

Li4Fe3(SiO4)3 crystallizes in the triclinic P1 space group. The structure is three-dimensional. there are four 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 LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.19 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.98–2.04 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.94–2.03 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with four FeO4 tetrahedra, and corners with four SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.86–2.08 Å. There are three inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with six LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 1.88–1.97 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.13 Å. In the third Fe+2.67+ site, Fe+2.67+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with five LiO4 tetrahedra. There is one shorter (1.89 Å) and three longer (1.93 Å) Fe–O bond length. There are three 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 five LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.61–1.72 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 1.62–1.70 Å. In the third Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra and corners with five LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.65–1.68 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the second O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the third O2- site, O2- is bonded in a trigonal planar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the fourth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form distorted corner-sharing OLi2FeSi tetrahedra. In the fifth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the seventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the eighth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi tetrahedra. In the ninth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the tenth O2- site, O2- is bonded in a trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the eleventh O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to one Li1+, one Fe+2.67+, and one Si4+ atom. In the twelfth O2- site, O2- is bonded to two Li1+, one Fe+2.67+, and one Si4+ atom to form corner-sharing OLi2FeSi 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: 1305789
• Report Number(s): mp-778793
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O-Si
Li4Fe3(SiO4)3
crystal structure