All Outputs (43)

Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]} (2021)
Journal Article

We report four new A-site vacancy ordered thiocyanate double double perovskites, A1–x{Ni[Bi(SCN)6](1–x)/3}, A = K+, NH4+, CH3(NH3)+ (MeNH3+) and C(NH2)3+ (Gua+), including the first examples of thiocyanate perovskites containing organic A-site cation... Read More about Controlling multiple orderings in metal thiocyanate molecular perovskites Ax{Ni[Bi(SCN)6]}.

Strengthening the Magnetic Interactions in Pseudobinary First-Row Transition Metal Thiocyanates, M(NCS)2 (2020)
Journal Article

Understanding the effect of chemical composition on the strength of magnetic interactions is key to the design of magnets with high operating temperatures. The magnetic divalent first-row transition metal (TM) thiocyanates are a class of chemically s... Read More about Strengthening the Magnetic Interactions in Pseudobinary First-Row Transition Metal Thiocyanates, M(NCS)2.

Direct imaging of correlated defect nanodomains in a metal-organic framework (2020)
Journal Article

Defect engineering can enhance key properties of metal-organic frameworks (MOFs). Tailoring the distribution of defects, for example in correlated nanodomains, requires characterization across length scales. However, a critical na-noscale characteriz... Read More about Direct imaging of correlated defect nanodomains in a metal-organic framework.

The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue (2020)
Journal Article

We report the structures of six new divalent transition metal hexathiocyanatobismuthate frame- works with the generic formula {M[Bi(SCN)6]2+x }x− {guest}x+, M = Mn, Co, Ni and Zn. These 3 frameworks are defective analogues of the perovskite-derived... Read More about The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue.

SquidLab—A user-friendly program for background subtraction and fitting of magnetization data (2020)
Journal Article

We present an open-source program free to download for academic use with a full user-friendly graphical interface for performing flexible and robust background subtraction and dipole fitting on magnetization data. For magnetic samples with small mome... Read More about SquidLab—A user-friendly program for background subtraction and fitting of magnetization data.

Ionic and Electronic Conduction in TiNb2O7 (2019)
Journal Article

TiNb2O7 is a Wadsley–Roth phase with a crystallographic shear structure and is a promising candidate for high-rate lithium ion energy storage. The fundamental aspects of the lithium insertion mechanism and conduction in TiNb2O7, however, are not well... Read More about Ionic and Electronic Conduction in TiNb2O7.

Ground and Excited States of Bis?4?Methoxybenzyl?Substituted Diketopyrrolopyrroles: Spectroscopic and Electrochemical Studies (2019)
Journal Article

A series of symmetrically bis?4?methoxybenzyl (4MB) N?substituted 1,4?diketopyrrolo[3,4?c]pyrrole (DPP) derivatives have been synthesized. The 4MB unit makes the DPP core soluble, and shows subtle modification of up to 0.2?eV in ground and excited st... Read More about Ground and Excited States of Bis?4?Methoxybenzyl?Substituted Diketopyrrolopyrroles: Spectroscopic and Electrochemical Studies.

Short-range ordering in a battery electrode, the ‘cation-disordered’ rocksalt Li1.25Nb0.25Mn0.5O2 (2019)
Journal Article

Cation order, with a local structure related to ?-LiFeO2, is observed in the nominally cation-disordered Li-excess rocksalt Li1.25Nb0.25Mn0.5O2via X-ray diffraction, neutron pair distribution function analysis, magnetic susceptibility and NMR spectro... Read More about Short-range ordering in a battery electrode, the ‘cation-disordered’ rocksalt Li1.25Nb0.25Mn0.5O2.

Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2 (2019)
Journal Article

Cation order, with a local structure related to ?-LiFeO2, is observed in the nominally cation-disordered Li-excess rocksalt Li1.25Nb0.25Mn0.5O2via X-ray diffraction, neutron pair distribution function analysis, magnetic susceptibility and NMR spectro... Read More about Short-Range Ordering in Battery Electrode, the ‘Cation-Disordered’ Rocksalt Li1.25Nb0.25Mn0.5O2.

Engineering new defective phases of UiO family metal-organic frameworks with water (2019)
Journal Article

© The Royal Society of Chemistry. As defects significantly affect the properties of metal-organic frameworks (MOFs)—from changing their mechanical properties to enhancing their catalytic ability—obtaining synthetic control over defects is essential t... Read More about Engineering new defective phases of UiO family metal-organic frameworks with water.

Strongly coloured thiocyanate frameworks with perovskite-analogue structures (2018)
Journal Article

We report the first examples of thiocyanate-based analogues of the cyanide Prussian Blue compounds, MIII[Bi(SCN)6], M= Fe, Cr, Sc. These compounds adopt the primitive cubic pcu topology and show strict cation order. Optical absorption measurements sho... Read More about Strongly coloured thiocyanate frameworks with perovskite-analogue structures.

Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics (2018)
Journal Article

Amorphous silicon (a-Si) is a widely studied noncrystalline material, and yet the subtle details of its atomistic structure are still unclear. Here, we show that accurate structural models of a-Si can be obtained using a machine-learning-based intera... Read More about Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics.

Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material (2018)
Journal Article

Low-dimensional magnetic materials with spin-12 moments can host a range of exotic magnetic phenomena due to the intrinsic importance of quantum fluctuations to their behavior. Here, we report the structure, magnetic structure and magnetic properties... Read More about Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material.

Structural simplicity as a restraint on the structure of amorphous silicon (2017)
Journal Article

Understanding the structural origins of the properties of amorphous materials remains one of the most important challenges in structural science. In this study we demonstrate that local 'structural simplicity', embodied by the degree to which atomic... Read More about Structural simplicity as a restraint on the structure of amorphous silicon.

Metal–organic nanosheets formed via defect-mediated transformation of a hafnium metal–organic framework (2017)
Journal Article

We report a hafnium-containing MOF, hcp UiO-67(Hf), which is a ligand-deficient layered analogue of the face-centered cubic fcu UiO-67(Hf). hcp UiO-67 accommodates its lower ligand:metal ratio compared to fcu UiO-67 through a new structural mechanism... Read More about Metal–organic nanosheets formed via defect-mediated transformation of a hafnium metal–organic framework.

Encoding complexity within supramolecular analogues of frustrated magnets (2016)
Journal Article

© 2016 Macmillan Publishers Limited. All rights reserved. The solid phases of gold(I) and/or silver(I) cyanides are supramolecular assemblies of inorganic polymer chains in which the key structural degrees of freedom - namely, the relative vertical s... Read More about Encoding complexity within supramolecular analogues of frustrated magnets.

A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation (2016)
Journal Article

The isoreticular analogue of the metal–organic framework UiO‐66(Zr), synthesized with the flexible trans‐1,4‐cyclohexanedicarboxylic acid as linker, shows a peculiar breathing behavior by reversibly losing long‐range crystalline order upon evacuation... Read More about A Breathing Zirconium Metal-Organic Framework with Reversible Loss of Crystallinity by Correlated Nanodomain Formation.

Design of crystal-like aperiodic solids with selective disorder–phonon coupling (2016)
Journal Article

Functional materials design normally focuses on structurally ordered systems because disorder is considered detrimental to many functional properties. Here we challenge this paradigm by showing that particular types of strongly correlated disorder ca... Read More about Design of crystal-like aperiodic solids with selective disorder–phonon coupling.

Glass formation via structural fragmentation of a 2D coordination network (2015)
Journal Article

The structure of a glass obtained by the melt quenching of a two-dimensional (2D) coordination network was examined. X-ray analyses disclosed a 2D-to-0D structural transformation before and after glass formation. The mechanism is unique to coordinati... Read More about Glass formation via structural fragmentation of a 2D coordination network.

Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework (2015)
Journal Article

Thermally-densified hafnium terephthalate UiO-66(Hf) is shown to exhibit the strongest isotropic negative thermal expansion (NTE) effect yet reported for a metal–organic framework (MOF). Incorporation of correlated vacancy defects within the framewor... Read More about Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework.