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Title: Intricate Short-Range Ordering and Strongly Anisotropic Transport Properties of Li 1–x Sn 2+x As 2

Abstract

A new ternary compound, Li 1-xSn 2+xAs 2, 0.2 < x < 0.4, was synthesized via solid-state reaction of elements. The compound crystallizes in a layered structure in the R$$\overline{3}m$$ space group (No. 166) with Sn-As layers separated by layers of jointly occupied Li/Sn. The Sn-As layers are comprised of Sn 3As 3 puckered hexagons in a chair conformation that share all edges. Li/Sn atoms in the interlayer space are surrounded by a regular As 6 octahedron. Thorough investigations by synchrotron x-ray and neutron powder diffraction indicate no long-range Li/Sn ordering. In contrast, local Sn/Li ordering was revealed by synergistic investigations via solid-state 6,7Li NMR spectroscopy, HR-TEM, and neutron and X-ray pair distribution function analyses. Due to their different chemical natures, Li and Sn atoms tend to segregate into Li-rich and Sn-rich regions creating substantial inhomogeneity on the nanoscale. Inhomogeneous local structure has high impact on the physical properties of the synthesized compounds: local Li/Sn ordering and multiple nanoscale interfaces result in unexpectedly low thermal conductivity and highly anisotropic resistivity in Li 1-xSn 2+xAs 2.

Authors:
 [1];  [2];  [2];  [3];  [3];  [4];  [4];  [5];  [5];  [6];  [1]
  1. Univ. of California, Davis, CA (United States). Dept. of Chemistry
  2. Univ. of California, Davis, CA (United States). Dept. of of Chemical Engineering and Materials Science
  3. Florida State Univ., Tallahassee, FL (United States). Center of Interdisciplinary Magnetic Resonance, National High Magnetic Field Lab. (MagLab)
  4. Univ. of Munster, Munster (Germany). Inst. of Inorganic and Analytical Chemistry
  5. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical and Engineering Materials Division
  6. Univ. of Caen, Caen (France). CRISMAT Lab.
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Spallation Neutron Source (SNS)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1334418
Grant/Contract Number:
AC05-00OR22725; SC0008931; AC02-06CH11357; DMR-0084173
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Journal of the American Chemical Society
Additional Journal Information:
Journal Volume: 137; Journal Issue: 10; Journal ID: ISSN 0002-7863
Publisher:
American Chemical Society (ACS)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY; 36 MATERIALS SCIENCE

Citation Formats

Lee, Kathleen, Kaseman, Derrick, Sen, Sabyasachi, Hung, Ivan, Gan, Zhehong, Gerke, Birgit, Pöttgen, Rainer, Feygenson, Mikhail, Neuefeind, Jörg, Lebedev, Oleg I., and Kovnir, Kirill. Intricate Short-Range Ordering and Strongly Anisotropic Transport Properties of Li1–x Sn 2+x As2. United States: N. p., 2015. Web. doi:10.1021/jacs.5b00237.
Lee, Kathleen, Kaseman, Derrick, Sen, Sabyasachi, Hung, Ivan, Gan, Zhehong, Gerke, Birgit, Pöttgen, Rainer, Feygenson, Mikhail, Neuefeind, Jörg, Lebedev, Oleg I., & Kovnir, Kirill. Intricate Short-Range Ordering and Strongly Anisotropic Transport Properties of Li1–x Sn 2+x As2. United States. doi:10.1021/jacs.5b00237.
Lee, Kathleen, Kaseman, Derrick, Sen, Sabyasachi, Hung, Ivan, Gan, Zhehong, Gerke, Birgit, Pöttgen, Rainer, Feygenson, Mikhail, Neuefeind, Jörg, Lebedev, Oleg I., and Kovnir, Kirill. Sun . "Intricate Short-Range Ordering and Strongly Anisotropic Transport Properties of Li1–x Sn 2+x As2". United States. doi:10.1021/jacs.5b00237. https://www.osti.gov/servlets/purl/1334418.
@article{osti_1334418,
title = {Intricate Short-Range Ordering and Strongly Anisotropic Transport Properties of Li1–x Sn 2+x As2},
author = {Lee, Kathleen and Kaseman, Derrick and Sen, Sabyasachi and Hung, Ivan and Gan, Zhehong and Gerke, Birgit and Pöttgen, Rainer and Feygenson, Mikhail and Neuefeind, Jörg and Lebedev, Oleg I. and Kovnir, Kirill},
abstractNote = {A new ternary compound, Li1-xSn2+xAs2, 0.2 < x < 0.4, was synthesized via solid-state reaction of elements. The compound crystallizes in a layered structure in the R$\overline{3}m$ space group (No. 166) with Sn-As layers separated by layers of jointly occupied Li/Sn. The Sn-As layers are comprised of Sn3As3 puckered hexagons in a chair conformation that share all edges. Li/Sn atoms in the interlayer space are surrounded by a regular As6 octahedron. Thorough investigations by synchrotron x-ray and neutron powder diffraction indicate no long-range Li/Sn ordering. In contrast, local Sn/Li ordering was revealed by synergistic investigations via solid-state 6,7Li NMR spectroscopy, HR-TEM, and neutron and X-ray pair distribution function analyses. Due to their different chemical natures, Li and Sn atoms tend to segregate into Li-rich and Sn-rich regions creating substantial inhomogeneity on the nanoscale. Inhomogeneous local structure has high impact on the physical properties of the synthesized compounds: local Li/Sn ordering and multiple nanoscale interfaces result in unexpectedly low thermal conductivity and highly anisotropic resistivity in Li1-xSn2+xAs2.},
doi = {10.1021/jacs.5b00237},
journal = {Journal of the American Chemical Society},
number = 10,
volume = 137,
place = {United States},
year = {Sun Feb 22 00:00:00 EST 2015},
month = {Sun Feb 22 00:00:00 EST 2015}
}

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