U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on Li4Cr(WO4)3 by Materials Project
Abstract
Li4Cr(WO4)3 is Ilmenite-derived structured and 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.48 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 1.99–2.49 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.00 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 2.01–2.39 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with twomore »
- Authors:
- Publication Date:
- Other Number(s):
- mp-778824
- DOE Contract Number:
- AC02-05CH11231; EDCBEE
- Research Org.:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- Collaborations:
- MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE
- Keywords:
- crystal structure; Li4Cr(WO4)3; Cr-Li-O-W
- OSTI Identifier:
- 1305808
- DOI:
- https://doi.org/10.17188/1305808
Citation Formats
The Materials Project. Materials Data on Li4Cr(WO4)3 by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1305808.
The Materials Project. Materials Data on Li4Cr(WO4)3 by Materials Project. United States. doi:https://doi.org/10.17188/1305808
The Materials Project. 2020.
"Materials Data on Li4Cr(WO4)3 by Materials Project". United States. doi:https://doi.org/10.17188/1305808. https://www.osti.gov/servlets/purl/1305808. Pub date:Sat May 02 00:00:00 EDT 2020
@article{osti_1305808,
title = {Materials Data on Li4Cr(WO4)3 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4Cr(WO4)3 is Ilmenite-derived structured and 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 in a 6-coordinate geometry to six O2- atoms. There are a spread of Li–O bond distances ranging from 1.99–2.48 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 1.99–2.49 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to three O2- atoms. There are a spread of Li–O bond distances ranging from 1.97–2.00 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 2.01–2.39 Å. There are three inequivalent W6+ sites. In the first W6+ site, W6+ is bonded to six O2- atoms to form corner-sharing WO6 octahedra. The corner-sharing octahedra tilt angles range from 37–40°. There are a spread of W–O bond distances ranging from 1.91–2.02 Å. In the second W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent WO6 octahedra and corners with four equivalent CrO6 octahedra. The corner-sharing octahedra tilt angles range from 33–39°. There are a spread of W–O bond distances ranging from 1.92–2.07 Å. In the third W6+ site, W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent CrO6 octahedra and corners with four equivalent WO6 octahedra. The corner-sharing octahedra tilt angles range from 35–40°. There are a spread of W–O bond distances ranging from 1.90–2.08 Å. Cr2+ is bonded to six O2- atoms to form CrO6 octahedra that share corners with six WO6 octahedra. The corner-sharing octahedra tilt angles range from 33–36°. There are a spread of Cr–O bond distances ranging from 2.00–2.04 Å. There are twelve inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one W6+, and one Cr2+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to one Li1+ and two W6+ atoms. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Cr2+ atom. In the fifth O2- site, O2- is bonded to two Li1+ and two W6+ atoms to form a mixture of distorted corner and edge-sharing OLi2W2 trigonal pyramids. In the sixth O2- site, O2- is bonded to two Li1+, one W6+, and one Cr2+ atom to form a mixture of distorted corner and edge-sharing OLi2CrW tetrahedra. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Cr2+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two W6+ atoms. In the ninth O2- site, O2- is bonded to two Li1+, one W6+, and one Cr2+ atom to form distorted OLi2CrW trigonal pyramids that share corners with two equivalent OLi2CrW tetrahedra and a cornercorner with one OLi2W2 trigonal pyramid. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+ and two W6+ atoms. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+ and two W6+ atoms. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Cr2+ atom.},
doi = {10.17188/1305808},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}
Save to My Library
You must Sign In or Create an Account in order to save documents to your library.