Control of Polarity in Kagome-NiAs Bismuthides

Quinn D Gibson; Dongsheng Wen; Hai Lin; Marco Zanella; Luke M Daniels; Craig M Robertson; John B Claridge; Jonathan Alaria; Matthew S Dyer; Matthew J Rosseinsky

doi:10.1002/anie.202403670

Control of Polarity in Kagome-NiAs Bismuthides

Quinn D Gibson
, Dongsheng Wen
, Hai Lin
, Marco Zanella
, Luke M Daniels
, Craig M Robertson
, John B Claridge
, Jonathan Alaria
, Matthew S Dyer
, Matthew J Rosseinsky^* (Corresponding Author)

^*Corresponding author for this work

Chemistry

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

2 Citations (Scopus)

9 Downloads (Pure)

Abstract

A 2×2×1 superstructure of the P63/mmc NiAs structure is reported in which kagome nets are stabilized in the octahedral transition metal layers of the compounds Ni0.7Pd0.2Bi, Ni0.6Pt0.4Bi, and Mn0.99Pd0.01Bi. The ordered vacancies that yield the true hexagonal kagome motif lead to filling of trigonal bipyramidal interstitial sites with the transition metal in this family of "kagome-NiAs" type materials. Further ordering of vacancies within these interstitial layers can be compositionally driven to simultaneously yield kagome-connected layers and a net polarization along the c axes in Ni0.9Bi and Ni0.79Pd0.08Bi, which adopt Fmm2 symmetry. The polar and non-polar materials exhibit different electronic transport behaviour, reflecting the tuneability of both structure and properties within the NiAs-type bismuthide materials family.

Original language	English
Article number	e202403670
Number of pages	8
Journal	Angewandte Chemie International Edition
Volume	63
Issue number	23
Early online date	12 Mar 2024
DOIs	https://doi.org/10.1002/anie.202403670
Publication status	Published - 3 Jun 2024

Bibliographical note

Supplementary files include crystallographic information files for each of the five structures. The Supporting Information file contains details of the crystal structures of the five new materials reported here, energy dispersive X-ray spectroscopy data, DFT calculations, magnetization data, electronic transport data, and heat capacity data measured from the compounds reported here.

Deposition Numbers https://www.ccdc.cam.ac.uk/services/structures?id=doi:10.1002/anie.202403670 2298182 (for Ni0.6Pt0.4Bi), 2298183 (for Ni0.7Pd0.2Bi), 2298184 (for Mn0.99Pd0.01Bi), 2298185 (for Ni0.9Bi), 2298186 (for Ni0.79Pd0.08Bi) contain the supplementary crystallographic data for this paper. These data are provided free of charge by the joint Cambridge Crystallographic Data Centre and Fachinformationszentrum Karlsruhe http://www.ccdc.cam.ac.uk/structures Access Structures service.

Underlying data collected as part of this work is available at the University of Liverpool data repository at https://datacat.liverpool.ac.uk/id/eprint/2470.

Data Availability Statement

The data that support the findings of this study are openly available in University of Liverpool Data Repository at https://datacat.liverpool.ac.uk/cgi/users/home?screen=EPrint::View&eprintid=2470, reference number 2470.

Funding

We acknowledge funding from the Engineering and Physical Sciences Research Council (EPSRC) under EP/V026887. For first-principles calculations, this work used the Cirrus HPC resource run by EPCC at the University of Edinburgh, and the national HPC resource, Archer2

Funders	Funder number
Engineering and Physical Sciences Research Council	EP/V026887

Keywords

Kagome
NiAs
intermetallics
Polar metal

Access to Document

10.1002/anie.202403670Licence: Unspecified

Gibson_etal_AC_Control_Of_Polarity_AAM
This manuscript has been made open access under a Creative Commons Attribution (CC BY) licence under the terms of the University of Aberdeen Research Publications Policy. https://creativecommons.org/licenses/by/4.0/”
Accepted author manuscript, 9.36 MBLicence: CC BY
Gibson_etal_ACIE_Control_of_polarity_VOR
https://creativecommons.org/licenses/by/4.0/
Final published version, 7.36 MBLicence: CC BY

Cite this

@article{82fed912b7064df6a55fbe8c869adc72,

title = "Control of Polarity in Kagome-NiAs Bismuthides",

abstract = "A 2×2×1 superstructure of the P63/mmc NiAs structure is reported in which kagome nets are stabilized in the octahedral transition metal layers of the compounds Ni0.7Pd0.2Bi, Ni0.6Pt0.4Bi, and Mn0.99Pd0.01Bi. The ordered vacancies that yield the true hexagonal kagome motif lead to filling of trigonal bipyramidal interstitial sites with the transition metal in this family of {"}kagome-NiAs{"} type materials. Further ordering of vacancies within these interstitial layers can be compositionally driven to simultaneously yield kagome-connected layers and a net polarization along the c axes in Ni0.9Bi and Ni0.79Pd0.08Bi, which adopt Fmm2 symmetry. The polar and non-polar materials exhibit different electronic transport behaviour, reflecting the tuneability of both structure and properties within the NiAs-type bismuthide materials family.",

keywords = "Kagome, NiAs, intermetallics, Polar metal",

author = "Gibson, \{Quinn D\} and Dongsheng Wen and Hai Lin and Marco Zanella and Daniels, \{Luke M\} and Robertson, \{Craig M\} and Claridge, \{John B\} and Jonathan Alaria and Dyer, \{Matthew S\} and Rosseinsky, \{Matthew J\}",

note = "Supplementary files include crystallographic information files for each of the five structures. The Supporting Information file contains details of the crystal structures of the five new materials reported here, energy dispersive X-ray spectroscopy data, DFT calculations, magnetization data, electronic transport data, and heat capacity data measured from the compounds reported here. Deposition Numbers https://www.ccdc.cam.ac.uk/services/structures?id=doi:10.1002/anie.202403670 2298182 (for Ni0.6Pt0.4Bi), 2298183 (for Ni0.7Pd0.2Bi), 2298184 (for Mn0.99Pd0.01Bi), 2298185 (for Ni0.9Bi), 2298186 (for Ni0.79Pd0.08Bi) contain the supplementary crystallographic data for this paper. These data are provided free of charge by the joint Cambridge Crystallographic Data Centre and Fachinformationszentrum Karlsruhe http://www.ccdc.cam.ac.uk/structures Access Structures service. Underlying data collected as part of this work is available at the University of Liverpool data repository at https://datacat.liverpool.ac.uk/id/eprint/2470.",

year = "2024",

month = jun,

day = "3",

doi = "10.1002/anie.202403670",

language = "English",

volume = "63",

journal = "Angewandte Chemie International Edition",

issn = "1433-7851",

publisher = "John Wiley and Sons Ltd",

number = "23",

}

TY - JOUR

T1 - Control of Polarity in Kagome-NiAs Bismuthides

AU - Gibson, Quinn D

AU - Wen, Dongsheng

AU - Lin, Hai

AU - Zanella, Marco

AU - Daniels, Luke M

AU - Robertson, Craig M

AU - Claridge, John B

AU - Alaria, Jonathan

AU - Dyer, Matthew S

AU - Rosseinsky, Matthew J

N1 - Supplementary files include crystallographic information files for each of the five structures. The Supporting Information file contains details of the crystal structures of the five new materials reported here, energy dispersive X-ray spectroscopy data, DFT calculations, magnetization data, electronic transport data, and heat capacity data measured from the compounds reported here. Deposition Numbers https://www.ccdc.cam.ac.uk/services/structures?id=doi:10.1002/anie.202403670 2298182 (for Ni0.6Pt0.4Bi), 2298183 (for Ni0.7Pd0.2Bi), 2298184 (for Mn0.99Pd0.01Bi), 2298185 (for Ni0.9Bi), 2298186 (for Ni0.79Pd0.08Bi) contain the supplementary crystallographic data for this paper. These data are provided free of charge by the joint Cambridge Crystallographic Data Centre and Fachinformationszentrum Karlsruhe http://www.ccdc.cam.ac.uk/structures Access Structures service. Underlying data collected as part of this work is available at the University of Liverpool data repository at https://datacat.liverpool.ac.uk/id/eprint/2470.

PY - 2024/6/3

Y1 - 2024/6/3

N2 - A 2×2×1 superstructure of the P63/mmc NiAs structure is reported in which kagome nets are stabilized in the octahedral transition metal layers of the compounds Ni0.7Pd0.2Bi, Ni0.6Pt0.4Bi, and Mn0.99Pd0.01Bi. The ordered vacancies that yield the true hexagonal kagome motif lead to filling of trigonal bipyramidal interstitial sites with the transition metal in this family of "kagome-NiAs" type materials. Further ordering of vacancies within these interstitial layers can be compositionally driven to simultaneously yield kagome-connected layers and a net polarization along the c axes in Ni0.9Bi and Ni0.79Pd0.08Bi, which adopt Fmm2 symmetry. The polar and non-polar materials exhibit different electronic transport behaviour, reflecting the tuneability of both structure and properties within the NiAs-type bismuthide materials family.

AB - A 2×2×1 superstructure of the P63/mmc NiAs structure is reported in which kagome nets are stabilized in the octahedral transition metal layers of the compounds Ni0.7Pd0.2Bi, Ni0.6Pt0.4Bi, and Mn0.99Pd0.01Bi. The ordered vacancies that yield the true hexagonal kagome motif lead to filling of trigonal bipyramidal interstitial sites with the transition metal in this family of "kagome-NiAs" type materials. Further ordering of vacancies within these interstitial layers can be compositionally driven to simultaneously yield kagome-connected layers and a net polarization along the c axes in Ni0.9Bi and Ni0.79Pd0.08Bi, which adopt Fmm2 symmetry. The polar and non-polar materials exhibit different electronic transport behaviour, reflecting the tuneability of both structure and properties within the NiAs-type bismuthide materials family.

KW - Kagome

KW - NiAs

KW - intermetallics

KW - Polar metal

U2 - 10.1002/anie.202403670

DO - 10.1002/anie.202403670

M3 - Article

C2 - 38470158

SN - 1433-7851

VL - 63

JO - Angewandte Chemie International Edition

JF - Angewandte Chemie International Edition

IS - 23

M1 - e202403670

ER -

Control of Polarity in Kagome-NiAs Bismuthides

Abstract

Bibliographical note

Data Availability Statement

Funding

Keywords

Access to Document

Fingerprint

Cite this