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Title: Materials Data on Hf5FeTe3 by Materials Project

Abstract

Hf5FeTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 2.59 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Fe and one Te atom. Both Hf–Fe bond lengths are 2.72 Å. The Hf–Te bond length is 3.00 Å. In the third Hf site, Hf is bonded to two equivalent Fe and three Te atoms to form distorted edge-sharing HfFe2Te3 square pyramids. Both Hf–Fe bond lengths are 2.61 Å. There are one shorter (2.98 Å) and two longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.12 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.59 Å. There are two shorter (2.98 Å) andmore » one longer (3.00 Å) Hf–Te bond lengths. Fe is bonded in a 7-coordinate geometry to seven Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the third Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-29068
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; Hf5FeTe3; Fe-Hf-Te
OSTI Identifier:
1203138
DOI:
https://doi.org/10.17188/1203138

Citation Formats

The Materials Project. Materials Data on Hf5FeTe3 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1203138.
The Materials Project. Materials Data on Hf5FeTe3 by Materials Project. United States. doi:https://doi.org/10.17188/1203138
The Materials Project. 2020. "Materials Data on Hf5FeTe3 by Materials Project". United States. doi:https://doi.org/10.17188/1203138. https://www.osti.gov/servlets/purl/1203138. Pub date:Wed Jul 15 00:00:00 EDT 2020
@article{osti_1203138,
title = {Materials Data on Hf5FeTe3 by Materials Project},
author = {The Materials Project},
abstractNote = {Hf5FeTe3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are five inequivalent Hf sites. In the first Hf site, Hf is bonded in a 5-coordinate geometry to one Fe and four Te atoms. The Hf–Fe bond length is 2.59 Å. There are two shorter (2.91 Å) and two longer (2.95 Å) Hf–Te bond lengths. In the second Hf site, Hf is bonded in a 12-coordinate geometry to two equivalent Fe and one Te atom. Both Hf–Fe bond lengths are 2.72 Å. The Hf–Te bond length is 3.00 Å. In the third Hf site, Hf is bonded to two equivalent Fe and three Te atoms to form distorted edge-sharing HfFe2Te3 square pyramids. Both Hf–Fe bond lengths are 2.61 Å. There are one shorter (2.98 Å) and two longer (3.04 Å) Hf–Te bond lengths. In the fourth Hf site, Hf is bonded in a distorted rectangular see-saw-like geometry to four Te atoms. There are a spread of Hf–Te bond distances ranging from 2.95–3.12 Å. In the fifth Hf site, Hf is bonded in a 5-coordinate geometry to two equivalent Fe and three Te atoms. Both Hf–Fe bond lengths are 2.59 Å. There are two shorter (2.98 Å) and one longer (3.00 Å) Hf–Te bond lengths. Fe is bonded in a 7-coordinate geometry to seven Hf atoms. There are three inequivalent Te sites. In the first Te site, Te is bonded in a 5-coordinate geometry to five Hf atoms. In the second Te site, Te is bonded in a 4-coordinate geometry to four Hf atoms. In the third Te site, Te is bonded in a 6-coordinate geometry to six Hf atoms.},
doi = {10.17188/1203138},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}