Materials Data on Li2FeSiO4 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1716289· OSTI ID:1716289

Li2FeSiO4 crystallizes in the monoclinic P2_1 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 SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.92–2.17 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 two equivalent FeO4 tetrahedra, corners with four SiO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one FeO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.14 Å. In the third Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent LiO4 tetrahedra, corners with two equivalent SiO4 tetrahedra, corners with four FeO4 tetrahedra, an edgeedge with one LiO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.32 Å. In the fourth Li1+ site, Li1+ is bonded to four O2- atoms to form distorted LiO4 tetrahedra that share corners with two equivalent SiO4 tetrahedra, corners with four LiO4 tetrahedra, corners with four FeO4 tetrahedra, and an edgeedge with one SiO4 tetrahedra. There are a spread of Li–O bond distances ranging from 1.93–2.33 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra and corners with eight LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.02–2.07 Å. In the second Fe2+ site, Fe2+ is bonded to four O2- atoms to form FeO4 tetrahedra that share corners with four SiO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There are a spread of Fe–O bond distances ranging from 2.01–2.06 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 LiO4 tetrahedra, corners with four FeO4 tetrahedra, and edges with two LiO4 tetrahedra. There is three shorter (1.65 Å) and one longer (1.66 Å) Si–O bond length. In the second Si4+ site, Si4+ is bonded to four O2- atoms to form SiO4 tetrahedra that share corners with four FeO4 tetrahedra, corners with six LiO4 tetrahedra, and an edgeedge with one LiO4 tetrahedra. There is one shorter (1.65 Å) and three longer (1.66 Å) Si–O bond length. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the second O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the third O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form a mixture of corner and edge-sharing OLi2FeSi tetrahedra. In the fourth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form a mixture of corner and edge-sharing OLi2FeSi tetrahedra. In the fifth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2FeSi trigonal pyramids. In the seventh O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form a mixture of distorted corner and edge-sharing OLi2FeSi tetrahedra. In the eighth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Si4+ atom to form distorted 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: 1716289
• Report Number(s): mp-1177998
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Fe-Li-O-Si
Li2FeSiO4
crystal structure