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Title: Materials Data on Te3As2 by Materials Project

Abstract

As2Te3 is Calaverite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one As2Te3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent As3- sites. In the first As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.83–3.00 Å. In the second As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.77–3.12 Å. In the third As3- site, As3- is bonded to six Te2+ atoms to form a mixture of distorted corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of As–Te bond distances ranging from 2.75–3.26 Å. In the fourth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of As–Te bond distancesmore » ranging from 2.85–2.97 Å. In the fifth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of As–Te bond distances ranging from 2.80–3.08 Å. There are eight inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the second Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the third Te2+ site, Te2+ is bonded to six As3- atoms to form distorted edge-sharing TeAs6 octahedra. In the fourth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the fifth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the sixth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the seventh Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the eighth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms.« less

Authors:
Publication Date:
Other Number(s):
mp-1195735
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; Te3As2; As-Te
OSTI Identifier:
1748917
DOI:
https://doi.org/10.17188/1748917

Citation Formats

The Materials Project. Materials Data on Te3As2 by Materials Project. United States: N. p., 2020. Web. doi:10.17188/1748917.
The Materials Project. Materials Data on Te3As2 by Materials Project. United States. doi:https://doi.org/10.17188/1748917
The Materials Project. 2020. "Materials Data on Te3As2 by Materials Project". United States. doi:https://doi.org/10.17188/1748917. https://www.osti.gov/servlets/purl/1748917. Pub date:Thu Apr 30 00:00:00 EDT 2020
@article{osti_1748917,
title = {Materials Data on Te3As2 by Materials Project},
author = {The Materials Project},
abstractNote = {As2Te3 is Calaverite-like structured and crystallizes in the monoclinic P2_1/m space group. The structure is two-dimensional and consists of one As2Te3 sheet oriented in the (0, 0, 1) direction. there are five inequivalent As3- sites. In the first As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.83–3.00 Å. In the second As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–4°. There are a spread of As–Te bond distances ranging from 2.77–3.12 Å. In the third As3- site, As3- is bonded to six Te2+ atoms to form a mixture of distorted corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 5–6°. There are a spread of As–Te bond distances ranging from 2.75–3.26 Å. In the fourth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 3–6°. There are a spread of As–Te bond distances ranging from 2.85–2.97 Å. In the fifth As3- site, As3- is bonded to six Te2+ atoms to form a mixture of corner and edge-sharing AsTe6 octahedra. The corner-sharing octahedra tilt angles range from 0–5°. There are a spread of As–Te bond distances ranging from 2.80–3.08 Å. There are eight inequivalent Te2+ sites. In the first Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the second Te2+ site, Te2+ is bonded to six As3- atoms to form edge-sharing TeAs6 octahedra. In the third Te2+ site, Te2+ is bonded to six As3- atoms to form distorted edge-sharing TeAs6 octahedra. In the fourth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the fifth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the sixth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the seventh Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms. In the eighth Te2+ site, Te2+ is bonded in a distorted T-shaped geometry to three As3- atoms.},
doi = {10.17188/1748917},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {4}
}