Crystal structure, electronic structure, and thermoelectric properties of AuTlSb: A new pyrite superstructure

Michael A. McGuire; Thomas K. Reynolds; Francis J. DiSalvo

doi:10.1016/j.jallcom.2006.01.020

Crystal structure, electronic structure, and thermoelectric properties of AuTlSb: A new pyrite superstructure

Michael A. McGuire, Thomas K. Reynolds, Francis J. DiSalvo

Research output: Contribution to journal › Article › peer-review

7 Scopus citations

Abstract

The ternary compound AuTlSb adopts a new structure type in the orthorhombic space group Pna2₁ with lattice constants a = 6.5507(8) Å, b = 14.2871(18) Å, c = 6.5254(9) Å. The structure contains Au atoms octahedrally coordinated to Sb{single bond}Sb and Tl{single bond}Tl dimers, and can be viewed as an ordered superstructure of AuSb₂ (pyrite). In addition to the synthesis and crystal structure of AuTlSb, we report extended Hückel band structure calculations and bonding analysis, as well as electrical resistivity and thermopower measurements between 80 K and 300 K. For comparison, we include the results from extended Hückel calculations on the parent structure AuSb₂. The band structure calculations predict AuTlSb to be metallic, which is in agreement with the transport properties measurements.

Original language	English
Pages (from-to)	81-87
Number of pages	7
Journal	Journal of Alloys and Compounds
Volume	425
Issue number	1-2
DOIs	https://doi.org/10.1016/j.jallcom.2006.01.020
State	Published - Nov 30 2006
Externally published	Yes

Funding

This work was funded by NSF Grant #DMR-0011572. We are grateful to Chinmoy Ranjan for helpful discussions concerning the extended Hückel calculations. We thank Dr. Emil B. Lobkovsky for assistance in collecting single crystal X-ray diffraction data, and John Hunt for guidance in using the electron microprobe facility in the Cornell Center for Materials Research which is supported through a MRSEC Grant (DMR-0520404). We are also appreciative of the helpful suggestions from the reviewers.

Funders	Funder number
National Science Foundation	-0011572

Keywords

Crystal structure
Electronic band structure
Electronic transport
Intermetallics

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10.1016/j.jallcom.2006.01.020

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title = "Crystal structure, electronic structure, and thermoelectric properties of AuTlSb: A new pyrite superstructure",

abstract = "The ternary compound AuTlSb adopts a new structure type in the orthorhombic space group Pna21 with lattice constants a = 6.5507(8) {\AA}, b = 14.2871(18) {\AA}, c = 6.5254(9) {\AA}. The structure contains Au atoms octahedrally coordinated to Sb{single bond}Sb and Tl{single bond}Tl dimers, and can be viewed as an ordered superstructure of AuSb2 (pyrite). In addition to the synthesis and crystal structure of AuTlSb, we report extended H{\"u}ckel band structure calculations and bonding analysis, as well as electrical resistivity and thermopower measurements between 80 K and 300 K. For comparison, we include the results from extended H{\"u}ckel calculations on the parent structure AuSb2. The band structure calculations predict AuTlSb to be metallic, which is in agreement with the transport properties measurements.",

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author = "McGuire, {Michael A.} and Reynolds, {Thomas K.} and DiSalvo, {Francis J.}",

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T1 - Crystal structure, electronic structure, and thermoelectric properties of AuTlSb

T2 - A new pyrite superstructure

AU - McGuire, Michael A.

AU - Reynolds, Thomas K.

AU - DiSalvo, Francis J.

PY - 2006/11/30

Y1 - 2006/11/30

N2 - The ternary compound AuTlSb adopts a new structure type in the orthorhombic space group Pna21 with lattice constants a = 6.5507(8) Å, b = 14.2871(18) Å, c = 6.5254(9) Å. The structure contains Au atoms octahedrally coordinated to Sb{single bond}Sb and Tl{single bond}Tl dimers, and can be viewed as an ordered superstructure of AuSb2 (pyrite). In addition to the synthesis and crystal structure of AuTlSb, we report extended Hückel band structure calculations and bonding analysis, as well as electrical resistivity and thermopower measurements between 80 K and 300 K. For comparison, we include the results from extended Hückel calculations on the parent structure AuSb2. The band structure calculations predict AuTlSb to be metallic, which is in agreement with the transport properties measurements.

AB - The ternary compound AuTlSb adopts a new structure type in the orthorhombic space group Pna21 with lattice constants a = 6.5507(8) Å, b = 14.2871(18) Å, c = 6.5254(9) Å. The structure contains Au atoms octahedrally coordinated to Sb{single bond}Sb and Tl{single bond}Tl dimers, and can be viewed as an ordered superstructure of AuSb2 (pyrite). In addition to the synthesis and crystal structure of AuTlSb, we report extended Hückel band structure calculations and bonding analysis, as well as electrical resistivity and thermopower measurements between 80 K and 300 K. For comparison, we include the results from extended Hückel calculations on the parent structure AuSb2. The band structure calculations predict AuTlSb to be metallic, which is in agreement with the transport properties measurements.

KW - Crystal structure

KW - Electronic band structure

KW - Electronic transport

KW - Intermetallics

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VL - 425

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JO - Journal of Alloys and Compounds

JF - Journal of Alloys and Compounds

IS - 1-2

ER -

Crystal structure, electronic structure, and thermoelectric properties of AuTlSb: A new pyrite superstructure

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Keywords

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