cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5286/isis.e.rb1700070
title: Exceptionally High Gas Adsorption in a Series of Metal-Organic Frameworks: An Investigation on the Role of Free Functional Groups

description: Porous functional metal-organic framework (MOF) materials show great potential for high capacity gas storage and separation. We seek to develop new materials for carbon capture and acetylene storage and request 2 days on WISH to study the preferred binding sites and locations of adsorbed gas (CO2 and C2D2) molecules within two functionalised MOFs showing record-high adsorption capacities of CO2 and acetylene. In particular, the role of NO2 functional group in guest binding has never been studied before via diffraction. The high resolution, low background and large d-spacing capabilities of WISH make it ideal for analysing the precise locations of gas molecules (particularly for hydrocarbon molecules) within these porous MOF and to define the preferred orientations of molecules with respect to the binding sites (-NH2, -NO2 group) on the pore surface.
DOI: 10.5286/isis.e.rb1700075
title: Spin reorientation transition in Ba2CrO2Cr2As2 - resubmission

description: This is an experiment to probe the magnetic ordering in Ba2CrO2Cr2As2 and compare the behaviour with the Sr analogue which shows a complex spin reorientation transition around room temperature assocuated with the interplay between the two Cr2+ sublattices. The different structural parameters of the compound when the Ba2+ cation is incorporated means that there will be significant differences in the exchange interactions and the separation of the two sublattices is larger. We will probe whether these differences are sufficient to make the nature of the magnetic ordering different from the Sr case.
DOI: 10.5286/isis.e.rb1710024
title: Possible non-symmorphic, magnetic Weyl Semimetal in CeSbTe

description: Topological materials are currently under intense investigation, not only due to their promising properties that can be useful for applications in information technology, but also because they can give rise to new states of matter. New materials that exhibit a different kind of topological class are therefore of particular interest. Based on electronic structure calculations we have reasons to believe that CeSbTe could be such a material. It combines so-called non-symmorphic symmetry (a symmetry operation that does not retain the spatial origin) with magnetism. In order to fully understand the topology of this material, knowledge about the exact magnetic structure crucial. We therefore which to investigate the exact spin structure of CeSbTe using WISH. This will help us to confirm that CeSbTe is indeed a new type of topological material, which would be of immense interest for the field.
DOI: 10.5286/isis.e.rb1710076
title: Exploring low dimensional magnetism in lanthanide metaborates Ln(BO2)3

description: Lanthanide metaborates Ln(BO2)3 [Ln = La - Tb] form a monoclinic structure with 1d chains of magnetic Ln3+. Their magnetic properties have not been investigated before and they are promising candidates for low dimensional magnetism. Here we focus on Ln = Tb and Pr. Tb(BO2)3 exhibits two sharp long range ordering transitions at 1 K and 1.75 K. We have obtained a magnetic structure for the 1.75 K transition from powder neutron diffraction measurements at D1B, ILL down to 1.5 K. However the reduced moment and presence of strong magnetic diffuse scattering suggests that this corresponds to only partial ordering . Pr(BO2)3 exhibits a broad magnetic ordering transition at 5 K  possibly due to short range magnetic correlations.We propose to i) determine the changes in magnetic structure corresponding to the two transitions in Tb(BO2)3 and ii) study the magnetic diffuse scattering in Pr(BO2)3.
DOI: 10.5286/isis.e.rb1710289
title: Giant exchange bias in antiperovskite Mn3Zn1-XCoXN: a neutron diffraction study

description: Exchange bias (EB) effect, characterized by a shift of the hysteresis loop along the magnetic field axis, has attracted considerable attention because of its significance in fundamental research and practical applications such as spin valve devices. This effect usually occurs in bilayers or multilayers constituted of ferromagnetic and antiferromagnetic layers. Antiperovskite compounds with formula Mn3AN (A=Zn, Co, Ni etc.) crystallize into Pm-3m space group, with the magnetic Mn atoms located on the face centered positions. We have considered antiperovskite Mn3ZnN as a candidate material with strong EB effect since our previous work on Mn3ZnN has shown a rich magnetic phases. To uncover the origin of EB effect in antiperovskite compound, it is essential to work out the related magnetic structure by means of neutron powder diffraction.
DOI: 10.5286/isis.e.rb1710380
title: High-Energy Solitary Magnons in CaFe2O4:

description: We have recently discovered solitary magnons in the classical magnet CaFe2O4 below 3 meV.  in this experiment we propose to extend this to higher energy transfers to track how high countable and quantised excitations can be observed in this material.  It is planned that the energy position and the linewidth will be tracked with energy transfer.
DOI: 10.5286/isis.e.rb1710394
title: Muon spin rotation to determine internal fields in HfNiSn

description: HfNiSn is a semiconducting material with cubic crystal symmetry, and as such it should not show any anisotropy in electronic transport.However, at low temperatures we observe deviations from this normal semiconducting behavior: the longitudinal resistance (where a voltage drop is measured along the path of an applied current) is clearly different from the transverse resistance (where the voltage is measured perpendicular to the current path). Such a behavior is normally observed in an applied magnetic field, but in HfNiSn we see this anisotropy already at zero magnetic field. This result is surprising, as both theoretical calculations and measurements the magnetic properties of HfNiSn indicate it is a nonmagnetic material. It is in fact strongly diamagnetic. We suspect that HfNiSn may possess an internal magnetic field, which we want to verify using the spins of muons as a probe.
DOI: 10.5517/ccdc.csd.cc1n9qm9
title: CCDC 1528691: Experimental Crystal Structure Determination

description: Related Article: Changwang Pan, Wangqiang Shen, Le Yang, Lipiao Bao, Zhan Wei, Peng Jin, Hongyun Fang, Yunpeng Xie, Takeshi Akasaka, Xing Lu|2019|Chemical Science|10|4707|doi:10.1039/C9SC00941H
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ytfls
title: CCDC 1811906: Experimental Crystal Structure Determination

description: Related Article: Changwang Pan, Wangqiang Shen, Le Yang, Lipiao Bao, Zhan Wei, Peng Jin, Hongyun Fang, Yunpeng Xie, Takeshi Akasaka, Xing Lu|2019|Chemical Science|10|4707|doi:10.1039/C9SC00941H
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1ytwc0
title: CCDC 1812333: Experimental Crystal Structure Determination

description: Related Article: Changwang Pan, Wangqiang Shen, Le Yang, Lipiao Bao, Zhan Wei, Peng Jin, Hongyun Fang, Yunpeng Xie, Takeshi Akasaka, Xing Lu|2019|Chemical Science|10|4707|doi:10.1039/C9SC00941H
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5286/isis.e.rb1510142
title: PNR study on the uncompensated layer at the interface of ferromagnetic and antiferromagnetic layers

description: Spin valves and magnetic tunnel junctions, based on a structure of free ferromagnet (FM)/nonmagnetic metal or insulator/pinned FM, have been extensively used in magnetic field sensors. Recently, we demonstrated a new structure, FM/AFM/pinned FM, which showing a linear magnetic field response. Based on a preliminary polarized neutron reflectometry (PNR) measurement at ANSTO, we found a room temperature in-plane 90 degree interlayer coupling in the NiFe/FeMn/pinned-NiFe with 2-nm-thick FeMn layer. Indeed, further magnetic measurements suggest such 90 degree interlayer coupling may arise from the uncompensated layer at the FM/AF interface, which can be adjusted by the thickness of AF layer for the application of magnetic field sensor. Here, we propose the PNR study on the samples with different FeMn thickness to get a clear physics picture on the uncompensated layer at the FM/AF interface.
DOI: 10.5286/isis.e.rb1510173
title: Unexpected Dynamics of the Imidazolium Cation in the Crystals of a New Magnetic Ionic Liquid

description: The MIL DimimFeCl4 displays 3D antiferromagnetic ordering below 5.6K. The crystal structure at 10 K, solved by synchrotron XRPD, NPD and DFT calculations shows that it crystallizes in the space group P21. More recently diffraction experiments have shown an unexpected s-s transition from the low temperature phase, after heating from 2K and keeping it for several minutes between 180 and 220K. This new solid phase crystallizes in a similar structure with space group P21/c. Moreover, cooling the sample to 2K again gives a new magnetic structure with better defined long range magnetic ordering. The dynamics of larger imidazolium cations in non-magnetic RTIL¿s have been probed using quasi-elastic scattering. Results indicate a rich dynamical landscape in the ps-ns timescale, CH3 rotations, relaxations in the glassy state,... We expect similar motions in our shorter imidazolium system
DOI: 10.5286/isis.e.rb1510279
title: Determining the magnetic structure of Na0.5Ca0.5Mn7O12: A candidate material for novel orbital order and multiferroicity.

description: Magnetic and orbital ordering in the manganese based perovskites has been of huge interest in solid-state physics since the 1950's. More recently, the family of AA′3Mn4O12 quadruple perovskites have been realised, and are now known to support intricate ordering phenomena. In particular NaMn7O12 develops commensurate magnetic and orbital order, as in the well-known compound La0.5Ca0.5MnO3, whereas CaMn7O12 exhibits a more exotic incommensurate magneto-orbital helix. We have grown for the first time the Na0.5Ca0.5Mn7O12 solid solution, and a neutron powder diffraction experiment at WISH is essential to determine the magnetic structure in the three, low temperature magnetically ordered phases of this new material, which may be found to bridge the gap between exotic magneto-orbital helices and the well established collinear, commensurate order.
DOI: 10.5286/isis.e.rb1510511
title: Local structure elucidation of novel oxyhydrides BaTiO3-xHx

description: The experiment aims at the investigation of the local structure in novel perovskite oxyhydrides BaTiO3-xHx in the temperature range 300 ¿ 900 K by performing NPD experiments on deuterides with two compositions (x = 0.10 and 0.55). Conventional crystallography established a perfect solid solution behavior of O and H, which is highly unusual because of the incompatibility of O2- and strongly reducing H- to form a common anion substructure. Because of the chemical dissimilarity of O2- and H- one can expect that the local coordination environments of the metal ions are intricately distorted. This should reveal from a PDF analysis of neutron total scattering data. Furthermore, mapping the average and local structure as a function of temperature will provide first insight into the predicted H dynamics of BaTiO3-xHx and help in the preparation for dedicated studies by QENS.
DOI: 10.5286/isis.e.rb1510517
title: Structures and compositions of Li-conducting framework materials with low symmetry: Ca1-xLi2xAl2Si2O8 and Ca1-xLi1+xAl2-xSi2+xO8

description: Re-chargeable Li ion batteries play a key role in modern consumer electronics and may have an important part to play as energy storage devices in a low carbon economy of the future. Typical modern devices consist of solid state electrodes and an organic liquid electrolyte which is chosen for its high ionic conductivity and high electrical resistivity, but this component is flammable and presents a risk of fire or explosion, which is a particular handicap to the development of larger devices. The development of all solid-state batteries is therefore desirable but is dependent on the discovery of new solid state electrolyte materials with high Li-ion conductivity and low electronic conductivity. Here we will exploit the high resolution of HRPD to study low symmetry distorted structures.
DOI: 10.5286/isis.e.rb1510577
title: Effects of Muon Irradiation on Advanced Flash Memories

description: We propose to expose for the first time advanced Flash memories to muons. The continuous scaling down of technology (NAND Flash memories are the electronic components in which the feature size is scaled more rapidly) may cause lighter particles to induce upsets in floating gate cells. This was the case with SRAM in the recent past, which, at very small feature size, has become sensitive to muons. No experimental data are available in the literature for Flash memories in this respect. Memories with both NAND (down to a feature size of 16 nm) and NOR (down to 45 nm) architecture will be exposed to muon beam. Thanks to the collaboration with the manufacturer, we will have access to test modes routines that are not available to the user.
DOI: 10.5286/isis.e.rb1510579
title: Local Structure in Ni-Cr Solid Solutions

description: The future of aviation relies on the improvement of the efficiency of the jet-turbine engines, which is in turn reliant on the properties of the materials (specifically the metal alloys) from which they are made. In order to improve the design of alloys suitable for the extreme conditions encountered in a jet turbine engine, a greater understanding of the factors that influence alloy properties is required.  We are proposing to perform a fundamental study of the binary metal alloy Nickel Chromium. Chromium is often incorporated into metal alloys due to its high environmental resistance and strengthening properties. By analysing the local ordering on the atomic scale within this alloy, as we vary the temperature and composition, we believe we can gain valuable insight into the processes and mechanisms that effect the strength of such alloys, and so help guide future alloy design.
DOI: 10.5286/isis.e.rb1510600
title: Local structure in Ti2AlX (X = Ta, Mo, Nb, Cr or Fe) B2 ordered intermetallic compounds

description: Research focused on improving the efficiency of gas turbines is of great importance for energy generation and transportation. A much desired way of achieving this is the production of a new class of materials, capable of increased operating temperatures over the current ¿nickel-based superalloys¿. An area of considerable interest is to use the ultra-high melting point ¿refractory metals¿: e.g. Ta, Mo or Nb. However, these metals lack the required high temperature strength, a problem that has seen considerable study. An avenue that has not seen sufficient study is to mimic the structure of nickel-based superalloys, producing a ¿refractory metal-based superalloy¿. The primary problem in doing this is knowledge of suitable reinforcing phases. The proposed experiment will increase understanding of the properties of potential reinforcing phases as well as how they can be modified.
DOI: 10.5286/isis.e.rb1520474
title: In situ crystalline CTE measurements of nuclear graphite as a function of load and irradiation history

description: Graphite bricks are both the moderator and structural components at the heart of the Advanced Gas-cooled Reactor (AGR) cores. Internal stress arises from the moderation role of the graphite components, which leads to uneven material ageing across the component. These stresses are greatly increased by changes to the coefficient of thermal expansion (CTE), which is a function of irradiation and stress. These stresses can themselves be relaxed over time by the irradiation-induced creep. The need for reliable experimental data on these phenomena has driven this proposal. We propose the direct and in situ measurement of the crystalline CTE of irradiated Gilsocarbon nuclear graphite, over a test matrix comprising load, irradiation history, and temperature. The results will be incorporated into existing models for the stress state of polygranular graphite, improving model reliability.
DOI: 10.5286/isis.e.rb1540005
title: NTC2015
DOI: 10.5286/isis.e.rb1567512
title: Studies of the muon transfer process in a mixture of hydrogen and higher Z gas
DOI: 10.5286/isis.e.rb1620036
title: QENS Study of Proton Diffusion in Metal-Organic Framework Materials

description: The development of new functional metal-organic frameworks (MOFs) as complex proton conductor is receiving increasing attention worldwide. We aim to develop new solid proton conductors based upon MOFs and request 6 days on IRIS to study the motion of active protons in two functional porous MOF materials [MFM-505(La) and MFM-505(Ce)] as a function of temperature. This proposed study will investigate the diffusion properties exhibited by these active protons from the MOF hosts. These two MOFs exhibit high proton conductivity (4.6 x 10-3 S cm-1 at 60 oC under 98%RH). The proposed study aims to reveal the full nature of the proton conductivity by analysing the QENS data together with our MD modelling studies.
DOI: 10.5286/isis.e.rb1620172
title: Singlet oxygen interacting with muonium in liquid water

description: When a muonium in liquid water encounters with a singlet oxygen molecule, it will go through a different reaction/spin conversion mechanism compared with the known case of the ground-state triplet oxygen molecule. The difference is manifested as a change in the relaxation rate of the triplet Mu precession, or as a repolarisation curve associated with a Mu-oxygen radical molecule. The laser setup in HiFi is used to generate the singlet oxygen with a help of photosensitizer. A successful experiment will show a unique application of photo-MuSR technique.
DOI: 10.5286/isis.e.rb1620461
title: Magnetic structure determination of electron doped Kondo insulator CeFe2Al10

description: CeFe2Al10 belongs to CeT2Al10 family (T: Ru, Os, Fe), which exhibits Kondo insulating behavior, with an unusual competition of strongly anisotropic crystal-field and exchange interactions, as well as c-f hybridization. The magnetic structure has been examined in these parent compounds, except for Fe compound as this compound doesnt order magnetically down to 50 mK, using neutron diffraction measurements. First time we discovered the evolution of magnetic ordering (TN = 3.2) with x≥0.3 in electron doped Ce(Fe1-xIrx)2Al10 systems by magnetic susceptibility, resistivity, heat capacity and muon spin relaxation measurements.  e therefore propose to investigate the magnetic structure of CeFe1.7Ir0.3Al10 using WISH diffractometer, which is important to understand the long debated unusual magnetic ordering of CeT2Al10 compounds.
DOI: 10.5286/isis.e.rb1670492
title: Disappearing of the Ir-Ordered State in the pyrochlore iridates (Nd,Ca)2Ir2O7 Studied by µSR
DOI: 10.5286/isis.e.rb1670546
title: mSR Study on the Electronic States of Heavily Doped Synthesis Diamonds
DOI: 10.5286/isis.e.rb1670548
title: Ferrocene adsorbed effects on the Edge-state spin magnetism in Nanographene assembly systems
DOI: 10.5286/isis.e.rb1670553
title: Early stage solute-vacancy clustering in Al-Mg-Si and Al-Si alloys
DOI: 10.5517/ccdc.csd.cc1q5gs4
title: CCDC 1584186: Experimental Crystal Structure Determination

description: Related Article: Sven Nerdinger, Gerhard Laus, Sandro Neuner, Ramona Metz, Volker Kahlenberg, Thomas Gelbrich, Erwin Schreiner, Klaus Wurst, Herwig Schottenberger, Thomas Müller, Verena Adamer|2019|Heterocycles|99|1226|doi:10.3987/COM-18-S(F)97
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1q5gt5
title: CCDC 1584187: Experimental Crystal Structure Determination

description: Related Article: Sven Nerdinger, Gerhard Laus, Sandro Neuner, Ramona Metz, Volker Kahlenberg, Thomas Gelbrich, Erwin Schreiner, Klaus Wurst, Herwig Schottenberger, Thomas Müller, Verena Adamer|2019|Heterocycles|99|1226|doi:10.3987/COM-18-S(F)97
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc1zzxpk
title: CCDC 1846970: Experimental Crystal Structure Determination

description: Related Article: Jian Jiao, An Wang, Min Chen, Meng-Qi Wang, Chun-Long Yang|2019|New J.Chem.|43|6350|doi:10.1039/C9NJ00574A
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.2624557
title: GRCm37/mm9 (Gencode release 1) indices needed by snakePipes

description: Mouse (GRCm37/mm9) indices for snakePipes from Gencode release 1.
DOI: 10.5281/zenodo.2624558
title: GRCm37/mm9 (Gencode release 1) indices needed by snakePipes

description: Mouse (GRCm37/mm9) indices for snakePipes from Gencode release 1.
DOI: 10.5286/isis.e.rb1410097
title: Unprecedented strong superexchange through one atom for a Ag(2+)-based 1D antiferromagnet

description: We propose to investigate AgFBF4, compound known for &gt; 20 years, with inelastic neutron scattering. The scope is to determine the value of J for this Ag(2+)-based 1D antiferromagnet, which shows the shortest Ag-F bond length ever measured (&lt; 2 Å). Our rigorous DFT calculations (both +U and hybrid HSE06) point out to unprecedented large absolute J of 314 meV, which is by &gt;30% larger than that measured for Sr2CuO3. The J values are usually reproduced with satisfactory accuracy at this level of calculations, for example the value computed for Sr2CuO3 is -253 meV (thus overestimated by &lt; 5%). If our theoretical result is confirmed by experiment, fluoroargentates(II) would outperform isoelectronic oxocuprates(II) and rank second to none as far as the absolute value of J via 1 atom is considered. Simultaneously, AgFBF4 should be even more close to perfect 1D behaviour than Sr2CuO3.