Study of the negative thermal expansion of cuprite-type structures by means of temperature-dependent pair distribution function analysis: Preliminary results

Combined Rietveld refinement and pair distribution function analysis of total neutron scattering data unveils the finer details of the negative thermal expansion mechanism of siliceous faujasite.

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Direct Observation of a Transverse Vibrational Mechanism for Negative Thermal Expansion in Zn(CN)2: An Atomic Pair Distribution Function Analysis

Journal of the American Chemical Society ◽

10.1021/ja055197f ◽

2005 ◽

Vol 127 (44) ◽

pp. 15630-15636 ◽

Cited By ~ 148

Author(s):

Karena W. Chapman ◽

Peter J. Chupas ◽

Cameron J. Kepert

Keyword(s):

Thermal Expansion ◽

Distribution Function ◽

Direct Observation ◽

Pair Distribution Function ◽

Function Analysis ◽

Negative Thermal Expansion ◽

Atomic Pair Distribution Function ◽

Atomic Pair

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Investigation of the Negative Thermal Expansion Mechanism of Zeolite Chabazite Using the Pair Distribution Function Method

The Journal of Physical Chemistry B ◽

10.1021/jp044165w ◽

2005 ◽

Vol 109 (19) ◽

pp. 9389-9396 ◽

Cited By ~ 28

Author(s):

María M. Martínez-Iñesta ◽

Raúl F. Lobo

Keyword(s):

Thermal Expansion ◽

Distribution Function ◽

Pair Distribution Function ◽

Function Method ◽

Negative Thermal Expansion ◽

Expansion Mechanism

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Short-Range Ordering by Displacement of Tl and O Atoms in Tl2CaBa2cu2O8 Studied by Pair Distribution Function and Rietveld Analysis

MRS Proceedings ◽

10.1557/proc-156-309 ◽

1989 ◽

Vol 156 ◽

Author(s):

B. H. Toby ◽

W. Dmowskia ◽

T. Egami ◽

J. D. Jorgensen ◽

M. A. Subramanian ◽

...

Keyword(s):

Distribution Function ◽

Local Structure ◽

Pair Distribution Function ◽

Short Range ◽

Function Analysis ◽

Rietveld Analysis ◽

Temperature Dependent ◽

Atomic Pair Distribution Function ◽

Atomic Pair ◽

Short Range Ordering

ABSTRACTAtomic pair distribution function analysis has demonstrated displacements of Tl and O atoms within the Tl-O layers with shortrange ordering of lower symmetry than the crystallographic lattice. Two models have been proposed for these displacements. Rietveld analysis neither confirms nor contradicts these models. Temperature-dependent PDF measurements show changes in local structure correlating with temperature.

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Pair Distribution Function as a Probe for Zeolite Structures

MRS Proceedings ◽

10.1557/proc-840-q1.4 ◽

2004 ◽

Vol 840 ◽

Author(s):

María M. Martínez-Iñesta ◽

Raúl F. Lobo

Keyword(s):

Thermal Expansion ◽

Distribution Function ◽

Pair Distribution Function ◽

Negative Thermal Expansion ◽

Zeolite Beta ◽

Structural Problems ◽

Alkylation Of Benzene ◽

Complex Structural ◽

The Individual

ABSTRACTIn this article we describe how we have used the pair distribution function of zeolites to solve complex structural problems. A first study was dedicated to refining the structure of disordered zeolite beta, a zeolite that is used in the alkylation of benzene. A second study is a work in progress geared toward the determination of the mechanism of negative thermal expansion of zeolite chabazite, which has been found to be one of the most contracting materials known. Preliminary results suggest that the individual Si-Ox distances and Ox-Si-Ox angles in the tetrahedral are deformed with temperature while the average tetrahedra dimensions stay constant.

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Real-Space X-Ray Pair Distribution Function Analysis and Molecular-Dynamics Modelling of Diflunisal Channel Hydrates

10.26434/chemrxiv.12837524 ◽

2020 ◽

Author(s):

Anuradha Pallipurath ◽

Francesco Civati ◽

Jonathan Skelton ◽

Dean Keeble ◽

Clare Crowley ◽

...

Keyword(s):

Molecular Dynamics ◽

Distribution Function ◽

Structural Dynamics ◽

First Principles ◽

Pair Distribution Function ◽

Function Analysis ◽

Real Space ◽

X Ray ◽

Dynamics Modelling ◽

Dynamics Simulations

X-ray pair distribution function analysis is used with first-principles molecular dynamics simulations to study the co-operative H2O binding, structural dynamics and host-guest interactions in the channel hydrate of diflunisal.

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Engineering Porosity Through Defects in a Giant Pore Metal–Organic Framework

10.26434/chemrxiv.12847574.v1 ◽

2020 ◽

Author(s):

Adam Sapnik ◽

Duncan Johnstone ◽

Sean M. Collins ◽

Giorgio Divitini ◽

Alice Bumstead ◽

...

Keyword(s):

Distribution Function ◽

Ball Milling ◽

Local Structure ◽

Pair Distribution Function ◽

Function Analysis ◽

Metal Organic Framework ◽

Metal Organic Frameworks ◽

Defect Engineering ◽

Metal Organic ◽

Unsaturated Metal Sites

Defect engineering is a powerful tool that can be used to tailor the properties of metal–organic frameworks (MOFs). Here, we incorporate defects through ball milling to systematically vary the porosity of the giant pore MOF, MIL-100 (Fe). We show that milling leads to the breaking of metal–linker bonds, generating more coordinatively unsaturated metal sites, and ultimately causes amorphisation. Pair distribution function analysis shows the hierarchical local structure is partiallyretained, even in the amorphised material. We find that the solvent toluene stabilises the MIL-100 (Fe) framework against collapse and leads to a substantial rentention of porosity over the non-stabilised material.

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