U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li4Fe(WO4)3 by Materials Project
Abstract
Li4Fe(WO4)3 is Sylvanite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.45 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LiO6 octahedra, andmore »
- Publication Date:
- Other Number(s):
- mp-1177418
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Fe-Li-O-W; Li4Fe(WO4)3; crystal structure
- OSTI Identifier:
- 1733660
- DOI:
- https://doi.org/10.17188/1733660
Citation Formats
Materials Data on Li4Fe(WO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1733660.
Materials Data on Li4Fe(WO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1733660
2020.
"Materials Data on Li4Fe(WO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1733660. https://www.osti.gov/servlets/purl/1733660. Pub date:Thu Jun 04 04:00:00 UTC 2020
@article{osti_1733660,
title = {Materials Data on Li4Fe(WO4)3 by Materials Project},
abstractNote = {Li4Fe(WO4)3 is Sylvanite-derived structured and crystallizes in the monoclinic P2 space group. The structure is three-dimensional. there are four inequivalent Li1+ sites. In the first Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share corners with six WO6 octahedra, an edgeedge with one FeO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of Li–O bond distances ranging from 2.13–2.24 Å. In the second Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.93–2.56 Å. In the third Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 2.00–2.59 Å. In the fourth Li1+ site, Li1+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.91–2.45 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent LiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 44–54°. There are a spread of W–O bond distances ranging from 1.87–2.11 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form distorted WO6 octahedra that share corners with two equivalent LiO6 octahedra, corners with two equivalent FeO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 48–57°. There are a spread of W–O bond distances ranging from 1.84–2.12 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra, edges with two equivalent LiO6 octahedra, and edges with two equivalent FeO6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of W–O bond distances ranging from 1.86–2.22 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share corners with two equivalent WO6 octahedra, an edgeedge with one LiO6 octahedra, and edges with two equivalent WO6 octahedra. The corner-sharing octahedral tilt angles are 48°. There are a spread of Fe–O bond distances ranging from 2.11–2.21 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Fe2+ atom. In the sixth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms.},
doi = {10.17188/1733660},
journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jun 04 04:00:00 UTC 2020},
month = {Thu Jun 04 04:00:00 UTC 2020}
}