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Title: Materials Data on FeAgTe2 by Materials Project

Abstract

FeAgTe2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. Both Fe–Ag bond lengths are 2.78 Å. There are a spread of Fe–Te bond distances ranging from 2.57–2.77 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.54–3.04 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing AgTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ag–Te bond distances ranging from 2.85–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Fe3+ and three equivalent Te2- atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Ag–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ag1+ atom. In the second Te2- site, Te2- ismore » bonded in a 2-coordinate geometry to three Fe3+ and two equivalent Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two Fe3+ and three equivalent Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Ag1+ atoms.« less

Authors:
Contributors:
Researcher:
Publication Date:
Other Number(s):
mp-685618
DOE Contract Number:  
AC02-05CH11231; EDCBEE
Product Type:
Dataset
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)
Subject:
36 MATERIALS SCIENCE
Keywords:
crystal structure; FeAgTe2; Ag-Fe-Te
OSTI Identifier:
1284208
DOI:
10.17188/1284208

Citation Formats

Persson, Kristin, and Project, Materials. Materials Data on FeAgTe2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1284208.
Persson, Kristin, & Project, Materials. Materials Data on FeAgTe2 by Materials Project. United States. doi:10.17188/1284208.
Persson, Kristin, and Project, Materials. 2020. "Materials Data on FeAgTe2 by Materials Project". United States. doi:10.17188/1284208. https://www.osti.gov/servlets/purl/1284208. Pub date:Tue Jul 14 00:00:00 EDT 2020
@article{osti_1284208,
title = {Materials Data on FeAgTe2 by Materials Project},
author = {Persson, Kristin and Project, Materials},
abstractNote = {FeAgTe2 crystallizes in the orthorhombic Pmn2_1 space group. The structure is three-dimensional. there are two inequivalent Fe3+ sites. In the first Fe3+ site, Fe3+ is bonded in a 4-coordinate geometry to two equivalent Ag1+ and four Te2- atoms. Both Fe–Ag bond lengths are 2.78 Å. There are a spread of Fe–Te bond distances ranging from 2.57–2.77 Å. In the second Fe3+ site, Fe3+ is bonded in a 6-coordinate geometry to six Te2- atoms. There are a spread of Fe–Te bond distances ranging from 2.54–3.04 Å. There are two inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six Te2- atoms to form a mixture of distorted corner and edge-sharing AgTe6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are a spread of Ag–Te bond distances ranging from 2.85–3.08 Å. In the second Ag1+ site, Ag1+ is bonded in a 3-coordinate geometry to two equivalent Fe3+ and three equivalent Te2- atoms. There are one shorter (2.70 Å) and two longer (2.76 Å) Ag–Te bond lengths. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 4-coordinate geometry to three Fe3+ and one Ag1+ atom. In the second Te2- site, Te2- is bonded in a 2-coordinate geometry to three Fe3+ and two equivalent Ag1+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to two Fe3+ and three equivalent Ag1+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Fe3+ and three equivalent Ag1+ atoms.},
doi = {10.17188/1284208},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}

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