Materials Data on Li5Fe(SiO4)2 by Materials Project

Dataset · Fri Jul 21 04:00:00 EDT 2017

DOI:https://doi.org/10.17188/1297321· OSTI ID:1297321

Li5Fe(SiO4)2 is beta beryllia-derived structured and crystallizes in the monoclinic C2 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 distorted LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.23 Å. In the second Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with four equivalent LiO4 tetrahedra, corners with four equivalent SiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.96 Å) and two longer (2.02 Å) Li–O bond length. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.95 Å) and two longer (2.00 Å) Li–O bond length. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form LiO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are two shorter (1.89 Å) and two longer (2.11 Å) Li–O bond lengths. Fe3+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four equivalent SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is two shorter (1.89 Å) and two longer (1.92 Å) Fe–O bond length. Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with two equivalent FeO4 tetrahedra, corners with eight LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Si–O bond distances ranging from 1.62–1.70 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted OLi2FeSi tetrahedra that share corners with ten OLi3Si tetrahedra and an edgeedge with one OLi2FeSi tetrahedra. In the second O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form distorted OLi3Si tetrahedra that share corners with ten OLi2FeSi tetrahedra and an edgeedge with one OLi3Si tetrahedra. In the third O2- site, O2- is bonded to three Li1+ and one Si4+ atom to form a mixture of edge and corner-sharing OLi3Si tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe3+, and one Si4+ atom to form distorted OLi2FeSi tetrahedra that share corners with ten OLi2FeSi tetrahedra and an edgeedge with one 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: 1297321
• Report Number(s): mp-767077
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O-Si
Li5Fe(SiO4)2
crystal structure