Multidimensional Rietveld refinement of high‐pressure neutron diffraction data of PbNCN

High‐pressure neutron powder diffraction data from PbNCN were collected on the high‐pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two...

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Veröffentlicht in:Journal of applied crystallography 2024-10, Vol.57 (5), p.1436-1445
Hauptverfasser: Meinerzhagen, Yannick, Eickmeier, Katharina, Müller, Peter C., Hempelmann, Jan, Houben, Andreas, Dronskowski, Richard
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container_issue 5
container_start_page 1436
container_title Journal of applied crystallography
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creator Meinerzhagen, Yannick
Eickmeier, Katharina
Müller, Peter C.
Hempelmann, Jan
Houben, Andreas
Dronskowski, Richard
description High‐pressure neutron powder diffraction data from PbNCN were collected on the high‐pressure diffraction beamline SNAP located at the Spallation Neutron Source (SNS) of Oak Ridge National Laboratory (Tennessee, USA). The diffraction data were analyzed using the novel method of multidimensional (two dimensions for now, potentially more in the future) Rietveld refinement and, for comparison, employing the conventional Rietveld method. To achieve two‐dimensional analysis, a detailed description of the SNAP instrument characteristics was created, serving as an instrument parameter file, and then yielding both cell and spatial parameters as refined under pressure for the first time for solid‐state cyanamides/carbodiimides. The bulk modulus B0 = 25.1 (15) GPa and its derivative B′0 = 11.1 (8) were extracted for PbNCN following the Vinet equation of state. Surprisingly, an internal transition was observed beyond 2.0 (2) GPa, resulting from switching the bond multiplicities (and bending direction) of the NCN2− complex anion. The results were corroborated using electronic structure calculation from first principles, highlighting both local structural and chemical bonding details. The results are presented of a high‐pressure neutron powder diffraction study on lead cyanamide, carried out with the novel method of multidimensional Rietveld refinement. In addition to better resolution than the standard one‐dimensional case, the results show the first evidence of changing C—N bond multiplicities as a function of pressure, numerically quantified from density functional theory calculations.
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subjects angular dispersion
Bulk modulus
Carbodiimides
Chemical bonds
Cyanamides
Dimensional analysis
Electronic structure
Equations of state
First principles
high‐pressure studies
lead cyanamide
multidimensional Rietveld refinement
Neutron diffraction
Neutrons
Parameters
Research facilities
Research Papers
Rietveld method
SNAP beamline
Spallation
Two dimensional analysis
wavelength dispersion
title Multidimensional Rietveld refinement of high‐pressure neutron diffraction data of PbNCN
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