Structure refinement of (NH)Al(PO) prepared by ionothermal synthesis in phospho-nium based ionic liquids - a redetermination.

After crystallization during ionothermal syntheses in phospho-nium-containing ionic liquids, the structure of (NH)Al(PO) [tri-ammonium dialuminum tris-(phosphate)] was refined on the basis of powder X-ray diffraction data from a synchrotron source. (NH)Al(PO) is a member of the structural family with formula Al(PO), where is a group 1 element, and of which the NH, K, and Rb forms were previously known. The NH form is isostructural with the K form, and was previously solved from single-crystal X-ray data when the material (SIZ-2) crystallized from a choline-containing eutectic mixture [Cooper (2004 ▸).

A Complex Zeolite Containing Multiple Ring Sizes in a Single Channel: One-Dimensional Zeolite UZM-55.

Zeolites are porous aluminosilicate materials utilized in a variety of sorption, separation, and catalytic applications. The oil refining industry in particular has seen a number of significant advances due to the introduction of new technologies enabled by new zeolites. Of particular importance are zeolites with 10- or 12-membered ring pores, resulting in pore shapes and sizes appropriate for the interaction with small hydrocarbon molecules.

Stabilization of scandium terephthalate MOFs against reversible amorphization and structural phase transition by guest uptake at extreme pressure.

Previous high-pressure experiments have shown that pressure-transmitting fluids composed of small molecules can be forced inside the pores of metal organic framework materials, where they can cause phase transitions and amorphization and can even induce porosity in conventionally nonporous materials. Here we report a combined high-pressure diffraction and computational study of the structural response to methanol uptake at high pressure on a scandium terephthalate MOF (Sc2BDC3, BDC = 1,4-benzenedicarboxylate) and its nitro-functionalized derivative (Sc2(NO2-BDC)3) and compare it to direct compression behavior in a nonpenetrative hydrostatic fluid, Fluorinert-77. In Fluorinert-77, Sc2BDC3 displays amorphization above 0.

Elucidating the breathing of the metal-organic framework MIL-53(Sc) with ab initio molecular dynamics simulations and in situ X-ray powder diffraction experiments.

Ab initio molecular dynamics (AIMD) simulations have been used to predict structural transitions of the breathing metal-organic framework (MOF) MIL-53(Sc) in response to changes in temperature over the range 100-623 K and adsorption of CO2 at 0-0.9 bar at 196 K. The method has for the first time been shown to predict successfully both temperature-dependent structural changes and the structural response to variable sorbate uptake of a flexible MOF.

Understanding carbon dioxide adsorption on univalent cation forms of the flexible zeolite Rho at conditions relevant to carbon capture from flue gases.

A series of univalent cation forms of zeolite Rho (M(9.8)Al(9.8)Si(38.

Synthetic control of framework zinc purinate crystallisation and properties of a large pore, decorated, mixed-linker RHO-type ZIF.

A novel form of mixed-linker ZIF with the RHO topology is one of four zinc-imidazolate frameworks prepared with purine and 2-nitroimidazole. In this structure the linkers order to give a large pore solid with a high pore volume and an unusual symmetry and linker orientation. It possesses extra-framework zinc imidazolate units decorating the internal surface which can be removed to give high porosity.

A novel structural form of MIL-53 observed for the scandium analogue and its response to temperature variation and CO2 adsorption.

The scandium analogue of the flexible terephthalate MIL-53 yields a novel closed pore structure upon removal of guest molecules which has unusual thermal behaviour and stepwise opening during CO(2) adsorption. By contrast, the nitro-functionalised MIL-53(Sc) cannot fully close and the structure possesses permanent porosity for CO(2).

Structural chemistry, monoclinic-to-orthorhombic phase transition, and CO2 adsorption behavior of the small pore scandium terephthalate, Sc2(O2CC6H4)CO2)3, and its nitro- and amino-functionalized derivatives.

The crystal structure of the small pore scandium terephthalate Sc(2)(O(2)CC(6)H(4)CO(2))(3) (hereafter Sc(2)BDC(3), BDC = 1,4-benzenedicarboxylate) has been investigated as a function of temperature and of functionalization, and its performance as an adsorbent for CO(2) has been examined. The structure of Sc(2)BDC(3) has been followed in vacuo over the temperature range 140 to 523 K by high resolution synchrotron X-ray powder diffraction, revealing a phase change at 225 K from monoclinic C2/c (low temperature) to Fddd (high temperature). The orthorhombic form shows negative thermal expansivity of 2.

Extending the pore size of crystalline metal phosphonates toward the mesoporous regime by isoreticular synthesis.

Crystalline microporous cobalt and nickel bisphosphonates with a hexagonal array of one-dimensional channels 1.8 nm in diameter have been prepared hydrothermally and provide the first example of the use of isoreticular chemistry in the synthesis of phosphonate metal-organic frameworks. The materials contain both physisorbed and coordinating water molecules in the as-prepared form, but these can be removed to give permanent extra-large microporosity, with pore volumes of up to 0.