DOE Data Explorer title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Materials Data on Li4FeTe2WO12 by Materials Project

Abstract

Li4WFeTe2O12 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 1.97–2.52 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 1.95–2.52 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent WO6 octahedra, edges with three TeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tiltmore » angles range from 39–58°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Te–O bond distances ranging from 1.91–2.08 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent WO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Te–O bond distances ranging from 1.96–2.18 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 Fe2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Te6+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom.« less

Authors:
Publication Date:
Other Number(s):
mp-775176
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; Li4FeTe2WO12; Fe-Li-O-Te-W
OSTI Identifier:
1302828
DOI:
https://doi.org/10.17188/1302828

Citation Formats

The Materials Project. Materials Data on Li4FeTe2WO12 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1302828.
The Materials Project. Materials Data on Li4FeTe2WO12 by Materials Project. United States. doi:https://doi.org/10.17188/1302828
The Materials Project. 2020. "Materials Data on Li4FeTe2WO12 by Materials Project". United States. doi:https://doi.org/10.17188/1302828. https://www.osti.gov/servlets/purl/1302828. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1302828,
title = {Materials Data on Li4FeTe2WO12 by Materials Project},
author = {The Materials Project},
abstractNote = {Li4WFeTe2O12 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 1.97–2.52 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 1.95–2.52 Å. In the third Li1+ site, Li1+ is bonded in a distorted trigonal planar geometry to four O2- atoms. There are a spread of Li–O bond distances ranging from 1.94–2.62 Å. In the fourth Li1+ site, Li1+ is bonded to six O2- atoms to form distorted LiO6 octahedra that share a cornercorner with one FeO6 octahedra, corners with two equivalent WO6 octahedra, edges with three TeO6 octahedra, and a faceface with one FeO6 octahedra. The corner-sharing octahedra tilt angles range from 55–65°. There are a spread of Li–O bond distances ranging from 2.04–2.23 Å. W6+ is bonded to six O2- atoms to form WO6 octahedra that share corners with two equivalent LiO6 octahedra and corners with six TeO6 octahedra. The corner-sharing octahedra tilt angles range from 39–58°. There are a spread of W–O bond distances ranging from 1.90–2.02 Å. Fe2+ is bonded to six O2- atoms to form FeO6 octahedra that share a cornercorner with one LiO6 octahedra, corners with six TeO6 octahedra, and a faceface with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–65°. There are a spread of Fe–O bond distances ranging from 1.99–2.12 Å. There are two inequivalent Te6+ sites. In the first Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent WO6 octahedra, corners with four equivalent FeO6 octahedra, and edges with two equivalent LiO6 octahedra. The corner-sharing octahedra tilt angles range from 36–40°. There are a spread of Te–O bond distances ranging from 1.91–2.08 Å. In the second Te6+ site, Te6+ is bonded to six O2- atoms to form TeO6 octahedra that share corners with two equivalent FeO6 octahedra, corners with four equivalent WO6 octahedra, and an edgeedge with one LiO6 octahedra. The corner-sharing octahedra tilt angles range from 38–44°. There are a spread of Te–O bond distances ranging from 1.96–2.18 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 Fe2+, and one Te6+ atom. In the second O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the third O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the fourth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom. In the fifth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the sixth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the seventh O2- site, O2- is bonded in a distorted see-saw-like geometry to two Li1+, one Fe2+, and one Te6+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Te6+ atom. In the ninth O2- site, O2- is bonded to two Li1+, one Fe2+, and one Te6+ atom to form distorted corner-sharing OLi2FeTe tetrahedra. In the tenth O2- site, O2- is bonded in a 3-coordinate geometry to one Li1+, one W6+, and one Te6+ atom. In the eleventh O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one W6+, and one Te6+ atom. In the twelfth O2- site, O2- is bonded in a 4-coordinate geometry to two Li1+, one Fe2+, and one Te6+ atom.},
doi = {10.17188/1302828},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}