Nov 8, 2019

Frustrated and Allowed Structural Transitions: The Theory-Guided Discovery of the Modulated Structure of IrSi

Journal of the American Chemical Society
Hillary E Mitchell Warden, Daniel C Fredrickson

Abstract

To the experienced molecular chemist, predicting the geometries and reactivities of a system is an exercise in balancing simple concepts such as sterics and electronics. In this Article, we illustrate how recent theoretical developments can give this combination of concepts a similar predictive power in intermetallic chemistry through the anticipation and discovery of structural complexity in the nominally MnP-type compound IrSi. Analysis of the bonding scheme and DFT-Chemical Pressure (CP) distribution of the reported MnP-type structure exposes issues pointing toward new structural behavior. The placement of the Fermi energy below an electronic pseudogap indicates that this structure is electron-poor, an observation that can be traced via the 18-n rule to the structure's Ir-Ir connectivity. In parallel with this, the structure's CP scheme highlights facile paths of atomic motion that could enable a structural response to this electronic deficiency. Combined, these analyses suggest that IrSi may adopt a more complex structure than previously recognized. Through synthesis and detailed structural investigation of this phase, we confirm this prediction: single-crystal X-ray diffraction reveals an incommensurately modulated structu...Continue Reading

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Mentioned in this Paper

Patterns
Transitional Care
Dementia of Frontal Lobe Type
Iridium
Pharmacologic Substance
X-Ray Diffraction
Structure
Analysis
Compound (Substance)
Electrons

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