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Title: Materials Data on Te2Au by Materials Project

Abstract

AuTe2 is Krennerite structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form a mixture of distorted corner and edge-sharing AuTe6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Au–Te bond distances ranging from 2.73–3.49 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.09 Å. In the third Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.08 Å. There are five inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in amore » 3-coordinate geometry to five Au3+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-20123
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; Te2Au; Au-Te
OSTI Identifier:
1195269
DOI:
https://doi.org/10.17188/1195269

Citation Formats

The Materials Project. Materials Data on Te2Au by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1195269.
The Materials Project. Materials Data on Te2Au by Materials Project. United States. doi:https://doi.org/10.17188/1195269
The Materials Project. 2020. "Materials Data on Te2Au by Materials Project". United States. doi:https://doi.org/10.17188/1195269. https://www.osti.gov/servlets/purl/1195269. Pub date:Wed Jul 22 00:00:00 EDT 2020
@article{osti_1195269,
title = {Materials Data on Te2Au by Materials Project},
author = {The Materials Project},
abstractNote = {AuTe2 is Krennerite structured and crystallizes in the orthorhombic Pma2 space group. The structure is two-dimensional and consists of one AuTe2 sheet oriented in the (0, 1, 0) direction. there are three inequivalent Au3+ sites. In the first Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form a mixture of distorted corner and edge-sharing AuTe6 octahedra. The corner-sharing octahedral tilt angles are 19°. There are a spread of Au–Te bond distances ranging from 2.73–3.49 Å. In the second Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.09 Å. In the third Au3+ site, Au3+ is bonded to six Te+1.50- atoms to form edge-sharing AuTe6 octahedra. There are a spread of Au–Te bond distances ranging from 2.72–3.08 Å. There are five inequivalent Te+1.50- sites. In the first Te+1.50- site, Te+1.50- is bonded in a 6-coordinate geometry to three Au3+ atoms. In the second Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to three Au3+ atoms. In the third Te+1.50- site, Te+1.50- is bonded in a distorted single-bond geometry to one Au3+ atom. In the fourth Te+1.50- site, Te+1.50- is bonded in a 3-coordinate geometry to five Au3+ atoms. In the fifth Te+1.50- site, Te+1.50- is bonded in a 2-coordinate geometry to three Au3+ atoms.},
doi = {10.17188/1195269},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {7}
}