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Temperature Dependent Neutron Diffraction Studies on the Phase Transition in ...
Eu2AuGe3 was synthesized by metal flux method. Room temperature single crystal XRD data shows that this compound crystallizes within the orthorhombic Ca2AgSi3 type structure.... -
The influence of hydrogen bonding on the melting points of sulfonate-based pr...
This dataset has no description
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The short hydrogen bond in organic crystal structures revisited: (T,p) phase ...
Very short hydrogen bonds (with O···O separations <2.5Å), in which the position and behaviour of the protons are often ambiguous, have been the subject of many studies by... -
Uridine 5¿-monophosphate potassium salt [K(UMP)] single-crystal neutron diffr...
To perform charge density studies for a series of uridine 5¿-monophosphate potassium salts which differ one from another due to the different amount of potassium atoms and water... -
Superstructures in lithium cobaltate
The battery material LixCoO2 has recently been shown to have high thermopower comparable to NaxCoO2 at high x. In the case of NaxCoO2 we showed using neutron Laue diffraction on... -
Neutron diffraction to study short strong hydrogen bonds in organic molecular...
This dataset has no description
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Anisotropic Displacement Parameters and Diffuse Scattering in Graphite
The accurate description of van-der-Waals forces within DFT is currently one of the most active areas of research in computational physics and chemistry. In the case of soft... -
Phonons from diffraction and normal mode analysis in HMT
With the overall aim of extending the information derivable in a neutron single crystal diffraction experiment beyond the static structure, we are proposing to perform a... -
Neutron Diffraction Studies on Double-Hydrogen-Bridged Diborane(4) Compound
The object of the proposed experiment is to definitively locate hydrogen atoms on the extraordinary short B¿B bond by single crystal neutron diffraction method. Because the... -
Probing the ground state magnetic structure of single crystalline Lu3Fe5O12 a...
Lu and Yb counterparts of RE3Fe5O12 will be appropriate platform to reveal the complex magnetic ground state of rare earth iron garnets with common formula RE3Fe5O12. Lu3+ does... -
The role of hydrogen atoms in the ferroelectric transition of [NH4][Zn(HCOO)3].
This proposal aims at better understanding the role of the disordered NH4+ ions in driving the ferroelectric transition in [NH4][Zn(HCOO)3] and that of hydrogen bonding in... -
Variable Temperature studies of an anomalous proton sponge benzoic acid co-cr...
As part of a long-running programme, we have identified many co-crystallisation systems producing hydrogen-bonded molecular complexes yielding fascinating X-ray diffraction and... -
Nature of Disorder in Relaxor-like Ferroelectric AB(HCO2)3 Frameworks
Relaxor ferroelectics are of significant interest for use as piezoelectric actuators in sensing applications and for high precision mechanical stages. Relaxors are traditionally... -
Charge disproportionation and structural modulation in multiferroic CaMn7O12
Multiferroic materials in which strongly coupled magnetic and ferroelectric order parameters coexist attract considerable interest. Below 90 K, CaMn7O12 possesses the largest... -
The effect of H/D isotopic replacement on the topology of the electron densit...
The Quantum Theory of Atoms in Molecules (QTAIM) is the quantum mechanical way of looking at molecular structures and bonding. Developed by Richard Bader, QTAIM is built on... -
Understanding enhanced thermoelectric properties of sodium cobaltate doped by...
The thermoelectric power factor for (Na1-y¿My¿)0.8CoO2 is dramatically increased when M = Sr, but it is essentally unchanged from the pure compound when M = Ca. Our previous SXD... -
Pressure Effects on Proton Migration 3,5-pyridinedicarboxylic Acid
Hydrogen bonds are ubiquitous in materials across the chemical spectrum, from inorganic to biological. They influence the structure, the functionality, and therefore the... -
Anomalous magnetism in oxygen-deficient scandium-doped spin ice
Our previous diffuse neutron scattering experiment on SXD showed that oxygen vacancies are the dominant defects in spin ice. The substitution of tetravalent titanium by... -
Magnetism and structural diffuse scattering in α-CoV3O8:
We propose to measure the magnetic structure and diffuse scattering in a Vanadium Bronze material α-CoV3O8. These materials are of interest due to possible applications for... -
Investigation of the low temperature magnetic order in azurite.
Both a natural mineral and quantum magnet, azurite is a candidate model of the so-called Distorted Diamond Chain system. Such a system should theoretically exhibit spin-1/3...
