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Instruments / Technical Area	Publication Details	Published
I11-High Resolution Powder Diffraction	Magnetic ordering in the layered oxyhalide Sr2NiO2Cl2 Robert D. Smyth , Dmitry Khalyavin , Yoshihiro Tsujimoto , Kazunari Yamaura , Simon J. Clarke Solid State Sciences 47 DOI: 10.1016/j.solidstatesciences.2023.107297 Diamond Proposal Number(s): [25166, 32893] Open Access Show Abstract ▼ Abstract: The full characterisation of the high-pressure-synthesised, metastable layered oxyhalide Sr2NiO2Cl2 is reported. It is comprised of infinite NiO2 layers along with double rock salt Sr2Cl2 layers and is closely related to the n = 1 Ruddlesden-Popper phases. At ambient temperature, it crystallises in the tetragonal space group I4/mmm with 2 formula units per unit cell with the basal lattice parameters a = b = 4.03417(2) Å and the stacking direction lattice parameter, c = 15.1058(1) Å. A tiny cusp in the temperature dependence of the magnetic susceptibility in a previous report suggested that this oxyhalide underwent long range magnetic order and therefore contained high-spin Ni2+ ions. Powder neutron diffraction has confirmed that Sr2NiO2Cl2 is a localised-moment oxyhalide, adopting the high-spin S = 1 configuration with fully occupied dxz, dyz and dxy orbitals and partially occupied dz2 and dx2-y2 orbitals. The Ni2+ magnetic moments order antiferromagnetically below ≈180 K in a G-type arrangement on a √2a × √2a × c expansion of the nuclear cell with the propagation vector (½, ½, 0) and with a saturated long range ordered magnetic moment of 1.57(7) μB per Ni2+ cation which is in line with previously calculated computational results and showing that the ligand field around the Ni2+ cation is not sufficiently anisotropic to drive it into the low-spin, diamagnetic configuration found for this d8 cation in square planar or highly elongated octahedral coordination.	Aug 2023
I11-High Resolution Powder Diffraction	Synthesis and structural characterisation of new ettringite and thaumasite type phases: Ca6[Ga(OH)6.12H2O]2(SO4)3.2H2O and Ca6[M(OH)6.12H2O]2(SO4)2(CO3)2, M=Mn, Sn Rachel Norman , Sandra E. Dann , Simon Hogg , Caroline Kirk Solid State Sciences DOI: 10.1016/j.solidstatesciences.2013.08.006 Show Abstract ▼ Abstract: Investigations into the formation of new ettringite-type phases with a range of trivalent and tetravalent cations were carried out to further study the potential this structure type has to incorporate cations covering a range of ionic radii (0.53–0.69 Å). We report the synthesis and structural characterisation of a new ettringite-type phase, Ca6[Ga(OH)6·12H2O]2(SO4)3·2H2O, which was indexed in space group P31c with the unit cell parameters a = 11.202(2) Å, c = 21.797(3) Å and two new thaumasite-type phases Ca6[M(OH)6·12H2O]2(SO4)2(CO3)2, M = Mn, Sn which were indexed in space group P63 with the unit cell parameters a = 11.071(5) Å, c = 21.156(8) Å and a = 11.066(1) Å, c = 22.420(1) Å respectively. These new phases show the versatility of the ettringite family of structures to tolerate a large range of cation sizes on the octahedral M site and highlights the preference of tetravalent cations to crystallise with the thaumasite structure over the ettringite structure.	Aug 2013
I11-High Resolution Powder Diffraction	Crystallographic, magnetic and dielectric studies of the potential multiferroic cryolite (NH4)3FeF6 Richard J. Goff , Chiu Chung Tang , Julia E. Parker , Finlay D. Morrison , Philip Lightfoot Solid State Sciences DOI: 10.1016/j.solidstatesciences.2011.02.010 Diamond Proposal Number(s): [2771] Show Abstract ▼ Abstract: The cryolite phase (NH4)3FeF6 has been studied using variable temperature X-ray powder diffraction, together with dielectric and magnetic measurements, in order to resolve its potential multiferroic properties. The X-ray data reveal a direct transition from cubic to triclinic symmetry between 270 and 250 K, consistent with earlier reports of a ferroelectric TC of 264 K. The crystal structure of the low temperature phase has been modelled approximately in a pseudo-tetragonal, triclinic space group F1, a = 8.98258(9) Å, b = 8.99631(9) Å, c = 9.27961(9) Å, ? = 90.039(1)°, ? = 90.451(1)° and ? = 90.339(1)° (at 100 K) but weak superlattice reflections remain unindexed, suggesting the true unit cell to be larger. Electrical measurements indicted an increase in capacitance above 260 K, however this was accompanied by an increase in dielectric loss and so is inconclusive evidence of a ferroelectric–paraelectric phase transition. Polarisation-field loops were not possible due to overriding leakage. Magnetic susceptibility data show paramagnetic behaviour with no indication of long-range order above 2 K, and only weak antiferromagnetic interactions (? ? ?7 K). This therefore clearly demonstrates the material is not multiferroic.	Feb 2011

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