6 papers
High-Pressure Structural Evolution of Na2ZrSi2O7 and Na2ZrSi2O7.H2O: Topology-Driven Compression Behaviors, Phase Stability, and Electronic Transitions
Peijie Zhang, Pablo Botella, Neha Bura +6
Silicate frameworks exhibit diverse structural responses under extreme conditions, which are strongly influenced by hydration. Here, we present a comparative high-pressure synchrot…
Effects of Compression on the Local Iodine Environment in Dipotassium Zinc Tetraiodate(V) Dihydrate K2Zn(IO3)4.2H2O
Daniel Errandonea, Robin Turnbull, Hussien H. H. Osman +8
Combining X-ray diffraction with density-functional theory and electron topology calculations we found that pressure substantially modifies the bonding in K2Zn(IO3)4.2H2O. We disco…
Theory-Guided Discovery of Pressure-Induced Transitions in Fast-Ion Conductor BaSnF4
Robin Turnbull, Zhang YingLong, Claudio Cazorla +6
Fast-ion conductors such as BaSnF4 are of significant interest for next-generation solid-state battery technologies due to their high ionic conductivity and chemical stability. How…
Comparative high-pressure study on rare-earth entropy fluorite-type oxides
Pablo Botellaa, David Vie, Leda Kolarek +6
We report a comparative high-pressure study of two fluorite-type rare-earth oxides with increasing configurational entropy, (CePr)O and (CePrLa)O. Synchrotron-bas…
High-Pressure X-Ray Diffraction Study of Scheelite-type Perrhenates
Neha Bura, Pablo Botella, Catalin Popescu +7
The effects of pressure on the crystal structure of scheelite-type perrhenates were studied using synchrotron powder X-ray diffraction and density-functional theory. At ambient con…
A comparative study of the high-pressure structural stability of zirconolite materials for nuclear waste immobilisation
Daniel Errandonea, Robin Turnbull, Josu Sanchez-Martin +8
We present a comparative study of the high-pressure behaviours of the nuclear waste immobilisation materials zirconolite-2M, -4M, -3O, and -3T. The materials are studied under high…