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Title: Materials Data on TaFeTe3 by Materials Project

Abstract

FeTaTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one FeTaTe3 sheet oriented in the (1, 0, 0) direction. Ta3+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.94 Å. Fe3+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Fe–Te bond distances ranging from 2.59–2.62 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta3+ and three equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Fe3+ atom.

Authors:
Publication Date:
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)
Contributing Org.:
MIT; UC Berkeley; Duke; U Louvain
OSTI Identifier:
1312766
Report Number(s):
mp-8848
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Resource Type:
Data
Resource Relation:
Related Information: https://materialsproject.org/citing
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; crystal structure; TaFeTe3; Fe-Ta-Te

Citation Formats

The Materials Project. Materials Data on TaFeTe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1312766.
The Materials Project. Materials Data on TaFeTe3 by Materials Project. United States. https://doi.org/10.17188/1312766
The Materials Project. 2020. "Materials Data on TaFeTe3 by Materials Project". United States. https://doi.org/10.17188/1312766. https://www.osti.gov/servlets/purl/1312766.
@article{osti_1312766,
title = {Materials Data on TaFeTe3 by Materials Project},
author = {The Materials Project},
abstractNote = {FeTaTe3 crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one FeTaTe3 sheet oriented in the (1, 0, 0) direction. Ta3+ is bonded to six Te2- atoms to form distorted TaTe6 octahedra that share a cornercorner with one FeTe4 tetrahedra, edges with four equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. There are a spread of Ta–Te bond distances ranging from 2.76–2.94 Å. Fe3+ is bonded to four Te2- atoms to form distorted FeTe4 tetrahedra that share a cornercorner with one TaTe6 octahedra, corners with two equivalent FeTe4 tetrahedra, edges with two equivalent TaTe6 octahedra, and edges with two equivalent FeTe4 tetrahedra. The corner-sharing octahedral tilt angles are 80°. There are a spread of Fe–Te bond distances ranging from 2.59–2.62 Å. There are three inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Ta3+ atoms. In the second Te2- site, Te2- is bonded in a 4-coordinate geometry to one Ta3+ and three equivalent Fe3+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to two equivalent Ta3+ and one Fe3+ atom.},
doi = {10.17188/1312766},
url = {https://www.osti.gov/biblio/1312766}, journal = {},
number = ,
volume = ,
place = {United States},
year = {Thu Jul 16 00:00:00 EDT 2020},
month = {Thu Jul 16 00:00:00 EDT 2020}
}