Defects wrongly modelled as inversion: The case of ZnAl2O4 spinels

Sanna Sommer; Bo Brummerstedt Iversen; Nina Lock; Jørgen Skibsted; Hidetaka Kasai; Espen Drath Bøjesen

Defects wrongly modelled as inversion: The case of ZnAl₂O₄ spinels

Sanna Sommer, Bo Brummerstedt Iversen, Nina Lock, Jørgen Skibsted, Hidetaka Kasai, Espen Drath Bøjesen

Department of Chemistry

Research output: Contribution to conference › Poster › Research

Abstract

Point defects in spinel compounds have a significant influence on the physical properties, and they are therefore highly useful for modifying the properties of the materials. While simplified models may reasonably describe experimental data, the inability to model the full complexity of the defects can lead to erroneous structural trends. With a commonplace assumption that inversion of the cations are the only contributing defect, most research in this area relies on a single characterization technique. Taking a multi-technique approach shows why a single technique approach is insufficient for accurately modeling the contribution from point defects in spinel compounds. By using ZnAl₂O₄ as a benchmark material, our multi-technique structural investigation clearly shows that the current cation inversion model is inaccurate, and instead the nature of the ZnAl2O4 spinel structure include several synthesis dependent point defects. Based on a comprehensive parameterstudy of ZnAl₂O₄, which was synthesized using four different techniques, and combined with various post treatments, we suggest a way forward for systematically incorporating defects in the spinel structure.

Translated title of the contribution	Defekter fejlagtigt modelleret som inversion: eksemplificeret ved ZnAl2O4 spinel strukturer
Original language	English
Publication date	20 Aug 2019
Publication status	Published - 20 Aug 2019
Event	european crystallographic meeting - Wien, Austria Duration: 18 Aug 2019 → 24 Aug 2019

Conference

Conference	european crystallographic meeting
Country/Territory	Austria
City	Wien
Period	18/08/2019 → 24/08/2019

Cite this

@conference{6c86c5de4e044792a2dde1aef8f7ebff,

title = "Defects wrongly modelled as inversion: The case of ZnAl2O4 spinels ",

abstract = "Point defects in spinel compounds have a significant influence on the physical properties, and they are therefore highly useful for modifying the properties of the materials. While simplified models may reasonably describe experimental data, the inability to model the full complexity of the defects can lead to erroneous structural trends. With a commonplace assumption that inversion of the cations are the only contributing defect, most research in this area relies on a single characterization technique. Taking a multi-technique approach shows why a single technique approach is insufficient for accurately modeling the contribution from point defects in spinel compounds. By using ZnAl2O4 as a benchmark material, our multi-technique structural investigation clearly shows that the current cation inversion model is inaccurate, and instead the nature of the ZnAl2O4 spinel structure include several synthesis dependent point defects. Based on a comprehensive parameterstudy of ZnAl2O4, which was synthesized using four different techniques, and combined with various post treatments, we suggest a way forward for systematically incorporating defects in the spinel structure.",

author = "Sanna Sommer and Iversen, {Bo Brummerstedt} and Nina Lock and J{\o}rgen Skibsted and Hidetaka Kasai and B{\o}jesen, {Espen Drath}",

year = "2019",

month = aug,

day = "20",

language = "English",

note = "european crystallographic meeting ; Conference date: 18-08-2019 Through 24-08-2019",

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TY - CONF

T1 - Defects wrongly modelled as inversion

T2 - european crystallographic meeting

AU - Sommer, Sanna

AU - Iversen, Bo Brummerstedt

AU - Lock, Nina

AU - Skibsted, Jørgen

AU - Kasai, Hidetaka

AU - Bøjesen, Espen Drath

PY - 2019/8/20

Y1 - 2019/8/20

N2 - Point defects in spinel compounds have a significant influence on the physical properties, and they are therefore highly useful for modifying the properties of the materials. While simplified models may reasonably describe experimental data, the inability to model the full complexity of the defects can lead to erroneous structural trends. With a commonplace assumption that inversion of the cations are the only contributing defect, most research in this area relies on a single characterization technique. Taking a multi-technique approach shows why a single technique approach is insufficient for accurately modeling the contribution from point defects in spinel compounds. By using ZnAl2O4 as a benchmark material, our multi-technique structural investigation clearly shows that the current cation inversion model is inaccurate, and instead the nature of the ZnAl2O4 spinel structure include several synthesis dependent point defects. Based on a comprehensive parameterstudy of ZnAl2O4, which was synthesized using four different techniques, and combined with various post treatments, we suggest a way forward for systematically incorporating defects in the spinel structure.

AB - Point defects in spinel compounds have a significant influence on the physical properties, and they are therefore highly useful for modifying the properties of the materials. While simplified models may reasonably describe experimental data, the inability to model the full complexity of the defects can lead to erroneous structural trends. With a commonplace assumption that inversion of the cations are the only contributing defect, most research in this area relies on a single characterization technique. Taking a multi-technique approach shows why a single technique approach is insufficient for accurately modeling the contribution from point defects in spinel compounds. By using ZnAl2O4 as a benchmark material, our multi-technique structural investigation clearly shows that the current cation inversion model is inaccurate, and instead the nature of the ZnAl2O4 spinel structure include several synthesis dependent point defects. Based on a comprehensive parameterstudy of ZnAl2O4, which was synthesized using four different techniques, and combined with various post treatments, we suggest a way forward for systematically incorporating defects in the spinel structure.

M3 - Poster

Y2 - 18 August 2019 through 24 August 2019

ER -