Research Repository

See what's under the surface


Strongly coloured thiocyanate frameworks with perovskite-analogue structures (2018)
Journal Article
Cliffe, M. J., Keyzer, E. N., Dunstan, M. T., Ahmad, S., De Volder, M. F. L., Deschler, F., …Grey, C. P. (in press). Strongly coloured thiocyanate frameworks with perovskite-analogue structures. Chemical Science, doi:10.1039/c8sc04082f

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

Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics (2018)
Journal Article
Deringer, V. L., Bernstein, N., Bartók, A. P., Cliffe, M. J., Kerber, R. N., Marbella, L. E., …Csányi, G. (2018). Realistic atomistic structure of amorphous silicon from machine-learning-driven molecular dynamics. Journal of Physical Chemistry Letters, 9(11), 2879-2885. doi:10.1021/acs.jpclett.8b00902

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

Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material (2018)
Journal Article
Cliffe, M. J., Lee, J., Paddison, J. A., Schott, S., Mukherjee, P., Gaultois, M. W., …Grey, C. P. (2018). Low-dimensional quantum magnetism in Cu(NCS)2: a molecular framework material. Physical Review B, 97(14), doi:10.1103/physrevb.97.144421

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

Structural simplicity as a restraint on the structure of amorphous silicon (2017)
Journal Article
Cliffe, M. J., Bartók, A. P., Kerber, R. N., Grey, C. P., Csányi, G., & Goodwin, A. L. (2017). Structural simplicity as a restraint on the structure of amorphous silicon. Physical Review B, 95(22), doi:10.1103/physrevb.95.224108

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

Metal–organic nanosheets formed via defect-mediated transformation of a hafnium metal–organic framework (2017)
Journal Article
Cliffe, M. J., Castillo-Martínez, E., Wu, Y., Lee, J., Forse, A. C., Firth, F. C. N., …Grey, C. P. (2017). Metal–organic nanosheets formed via defect-mediated transformation of a hafnium metal–organic framework. Journal of the American Chemical Society, 139(15), 5397-5404. doi:10.1021/jacs.7b00106

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

Encoding complexity within supramolecular analogues of frustrated magnets (2016)
Journal Article
Cairns, A. B., Cliffe, M. J., Paddison, J. A., Daisenberger, D., Tucker, M. G., Coudert, F., & Goodwin, A. L. (2016). Encoding complexity within supramolecular analogues of frustrated magnets. Nature Chemistry, 8(5), 442-447. doi:10.1038/nchem.2462

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 shifts of neighbouring chains—are mathematically equivalent t... Read More

Design of crystal-like aperiodic solids with selective disorder–phonon coupling (2016)
Journal Article
Overy, A. R., Cairns, A. B., Cliffe, M. J., Simonov, A., Tucker, M. G., & Goodwin, A. L. (2016). Design of crystal-like aperiodic solids with selective disorder–phonon coupling. Nature Communications, 7, doi:10.1038/ncomms10445

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

Glass formation via structural fragmentation of a 2D coordination network (2015)
Journal Article
Umeyama, D., Funnell, N. P., Cliffe, M. J., Hill, J. A., Goodwin, A. L., Hijikata, Y., …Kitagawa, S. (2015). Glass formation via structural fragmentation of a 2D coordination network. Chemical Communications, 51(64), 12728-12731. doi:10.1039/c5cc04626b

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

Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework (2015)
Journal Article
Cliffe, M. J., Hill, J. A., Murray, C. A., Coudert, F., & Goodwin, A. L. (2015). Defect-dependent colossal negative thermal expansion in UiO-66(Hf) metal–organic framework. Physical Chemistry Chemical Physics, 17(17), 11586-11592. doi:10.1039/c5cp01307k

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

PASCal: a principal axis strain calculator for thermal expansion and compressibility determination (2012)
Journal Article
Cliffe, M. J., & Goodwin, A. L. (2012). PASCal: a principal axis strain calculator for thermal expansion and compressibility determination. Journal of Applied Crystallography, 45(6), 1321-1329. doi:10.1107/s0021889812043026

This article describes a web-based tool (PASCal; principal axis strain calculator; http://pascal.chem.ox.ac.uk) designed to simplify the determination of principal coefficients of thermal expansion and compressibilities from variable-temperature and... Read More