Materials Data on Li5FeO4 by Materials Project

Dataset · Thu Apr 30 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1194658· OSTI ID:1194658

Li5FeO4 is Spinel-like structured and crystallizes in the orthorhombic Pbca space group. The structure is three-dimensional. there are five inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 trigonal pyramids that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, corners with two equivalent LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.16 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four LiO4 tetrahedra, corners with six LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.97–2.07 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four LiO4 tetrahedra, corners with four equivalent FeO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Li–O bond distances ranging from 1.99–2.02 Å. In the fifth 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, corners with six LiO4 trigonal pyramids, an edgeedge with one FeO4 tetrahedra, edges with two LiO4 tetrahedra, and an edgeedge with one LiO4 trigonal pyramid. There are a spread of Li–O bond distances ranging from 1.94–2.08 Å. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with eight LiO4 tetrahedra, corners with four LiO4 trigonal pyramids, edges with two LiO4 tetrahedra, and edges with two LiO4 trigonal pyramids. There are a spread of Fe–O bond distances ranging from 1.90–1.92 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 51–61°. In the second O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 55–61°. In the third O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 51–60°. In the fourth O2- site, O2- is bonded to five Li1+ and one Fe3+ atom to form a mixture of distorted edge and corner-sharing OLi5Fe octahedra. The corner-sharing octahedra tilt angles range from 52–59°.

• 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: 1194658
• Report Number(s): mp-19511
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O
Li5FeO4
crystal structure