340 citations · 1k across the 24 of their papers we have counts for
16 papers · 1 filter
Two-orbital degeneracy lifted state as a local precursor to a metal-insulator transition
Long Yang, Robert J. Koch, Hong Zheng +5
The recent discovery of a local fluctuating t2g orbital-degeneracy-lifted (ODL) state in CuIr2S4 as a high temperature precursor to the metal-insulator transition (MIT) opens the d…
Quantitative understanding of negative thermal expansion in scandium trifluoride from neutron total scattering measurements
Martin T Dove, Juan Du, Zhongsheng Wei +3
Negative thermal expansion (NTE) - the phenomenon where some materials shrink rather than expand when heated - is both intriguing and useful, but remains poorly understood. Current…
Structure-mining: screening structure models by automated fitting to the atomic pair distribution function over large numbers of models
Long Yang, Pavol Juhás, Maxwell W. Terban +2
A new approach is presented to obtain candidate structures from atomic pair distribution function (PDF) data in a highly automated way. It fetches, from web-based structural databa…
Hydrogen-bond-mediated structural variation of metal guanidinium formate hybrid perovskites with unit cell volume
Zhengqiang Yang, Guanqun Cai, Craig L. Bull +4
The hybrid perovskites are coordination frameworks with the same topology as the inorganic perovskites, but with properties driven by different chemistry, including host-framework…
Local structure study of the orbital order/disorder transition in LaMnO
Peter M. M. Thygesen, Callum A. Young, Edward O. R. Beake +8
We use a combination of neutron and X-ray total scattering measurements together with pair distribution function (PDF) analysis to characterise the variation in local structure acr…
The Magnetic Structure of Paramagnetic MnO
Joseph A. M. Paddison, Matthias J. Gutmann, J. Ross Stewart +4
Using a combination of single-crystal neutron scattering and reverse Monte Carlo refinements, we study the magnetic structure of paramagnetic MnO at a temperature (160\,K) substant…
Encoding Complexity within Supramolecular Analogues of Frustrated Magnets
Andrew B. Cairns, Matthew J. Cliffe, Joseph A. M. Paddison +4
At the heart of systems chemistry lies the idea that supramolecular interactions can give rise to complex and unexpected collective states that emerge on a fundamentally different…
Design of crystal-like aperiodic solids with selective disorder--phonon coupling
Alistair R. Overy, Andrew B. Cairns, Matthew J. Cliffe +2
Functional materials design normally focuses on structurally-ordered systems because disorder is considered detrimental to many important physical properties. Here we challenge thi…
Competing Hydrostatic Compression Mechanisms in Nickel Cyanide
Jasper Adamson, Timothy C. Lucas, Andrew B. Cairns +5
We use variable-pressure neutron and X-ray diffraction measurements to determine the uniaxial and bulk compressibilities of nickel(II) cyanide, Ni(CN). Whereas other layered mo…
Negative area compressibility in silver(I) tricyanomethanide
Sarah A. Hodgson, Jasper Adamson, Sarah J. Hunt +6
The molecular framework Ag(tcm) (tcm = tricyanomethanide) expands continuously in two orthogonal directions under hydrostatic compression. The first of its kind, this negative…
Coupling of the Local Defect and Magnetic Structure of Wustite, Fe1-xO
Paul J. Saines, Matthew G. Tucker, David A. Keen +2
The local nuclear and magnetic structure of wustite, Fe1-xO, and the coupling between them, has been examined using reverse Monte Carlo refinements of variable-temperature neutron…
Temperature-dependent pressure-induced softening in Zn(CN)
Hong Fang, Anthony E. Phillips, Martin T. Dove +2
We investigate the temperature dependence of the pressure-induced softening in the negative thermal expansion material Zn(CN) using neutron powder diffraction and molecular dyn…
Local structure correlations in plastic cyclohexane - a Reverse Monte Carlo study
Nicholas P. Funnell, Martin T. Dove, Andrew L. Goodwin +2
Two solid phases of cyclohexane have been investigated over a temperature range spanning 13 to 266 K on a powdered, perdeuterated sample using neutron total scattering. Phase II ha…
Static disorder and local structure in zinc(II) isonicotinate, a quartzlike metal-organic framework
Ines E. Collings, Matthew G. Tucker, David A. Keen +1
Using a combination of Rietveld and RMC refinement of neutron total scattering data, we find that the 10 K structure of zinc(II) isonicotinate shows strong evidence of static disor…
Structure and properties of an amorphous metal--organic framework
Thomas D. Bennett, Andrew L. Goodwin, Martin T. Dove +7
We show that ZIF-4, a metal-organic framework (MOF) with a zeolitic structure, undergoes a crystal--amorphous transition on heating to 300 C. The amorphous form, which we t…
Local structure in Ag[Co(CN)]: Colossal thermal expansion, rigid unit modes and argentophilic interactions
Michael J. Conterio, Andrew L. Goodwin, Matthew G. Tucker +4
Local structure in the colossal thermal expansion material Ag[Co(CN)] is studied here using a combination of neutron total scattering and reverse Monte Carlo (RMC) analysis…