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At least 217 records · Page 12

Materials Data on Zn(InSe2)2 by Materials Project

ZnIn2Se4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent Se2- atoms to form ZnSe4 tetrahedra that share corners with twelve equivalent InSe6 octahedra. The corner-sharing octahedral tilt angles are 56°. All Zn–Se bond lengths are 2.54 Å. In3+ is bonded to six equivalent Se2- atoms to form InSe6 octahedra that share corners with six equivalent ZnSe4 tetrahedra and edges with six equivalent InSe6 octahedra. All In–Se bond lengths are 2.78 Å. Se2- is bonded in a distorted rectangular see-saw-like geometry to one Zn2+ and three equivalent In3+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Zn(GaO2)2 by Materials Project

ZnGa2O4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent O2- atoms to form ZnO4 tetrahedra that share corners with twelve equivalent GaO6 octahedra. The corner-sharing octahedral tilt angles are 59°. All Zn–O bond lengths are 2.00 Å. Ga3+ is bonded to six equivalent O2- atoms to form GaO6 octahedra that share corners with six equivalent ZnO4 tetrahedra and edges with six equivalent GaO6 octahedra. All Ga–O bond lengths are 2.02 Å. O2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted corner and edge-sharing OZnGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 is Spinel structured and crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Zn2+ is bonded to four equivalent S2- atoms to form ZnS4 tetrahedra that share corners with twelve equivalent GaS6 octahedra. The corner-sharing octahedral tilt angles are 58°. All Zn–S bond lengths are 2.36 Å. Ga3+ is bonded to six equivalent S2- atoms to form GaS6 octahedra that share corners with six equivalent ZnS4 tetrahedra and edges with six equivalent GaS6 octahedra. All Ga–S bond lengths are 2.47 Å. S2- is bonded to one Zn2+ and three equivalent Ga3+ atoms to form a mixture of distorted edge and corner-sharing SZnGa3 trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on Zn(N3O8)2 by Materials Project

ZnO8N2(NO2)4 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four ammonia molecules; eight hydroxylamine, n-hydroxy- molecules; and two ZnO8 clusters. In each ZnO8 cluster, Zn2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Zn–O bond lengths are 1.87 Å. There are four inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted water-like geometry to one Zn2+ and one O2- atom. The O–O bond length is 1.32 Å. In the second O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. There is one shorter (1.21 Å) and one longer (1.72 Å) O–O bond length. In the third O2- site, O2- is bonded in a distorted water-like geometry to two O2- atoms. In the fourth O2- site, O2- is bonded in a single-bond geometry to one O2- atom.

36 MATERIALS SCIENCE↗

Materials Data on Zn(NF2)2 by Materials Project

ZnN2F4 is (La,Ba)CuO4 structured and crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four monofluoroamine molecules and two ZnF2 sheets oriented in the (0, 0, 1) direction. In each ZnF2 sheet, Zn2+ is bonded in a square co-planar geometry to four equivalent F1- atoms. All Zn–F bond lengths are 1.97 Å. F1- is bonded in a linear geometry to two equivalent Zn2+ atoms.

36 MATERIALS SCIENCE↗

Materials Data on Zn(GaS2)2 by Materials Project

ZnGa2S4 crystallizes in the trigonal R-3m space group. The structure is two-dimensional and consists of three ZnGa2S4 sheets oriented in the (0, 0, 1) direction. Zn2+ is bonded to six equivalent S2- atoms to form ZnS6 octahedra that share corners with six equivalent GaS4 tetrahedra and edges with six equivalent ZnS6 octahedra. All Zn–S bond lengths are 2.51 Å. Ga3+ is bonded to four S2- atoms to form GaS4 tetrahedra that share corners with three equivalent ZnS6 octahedra and corners with six equivalent GaS4 tetrahedra. The corner-sharing octahedral tilt angles are 59°. There are one shorter (2.21 Å) and three longer (2.38 Å) Ga–S bond lengths. There are two inequivalent S2- sites. In the first S2- site, S2- is bonded in a trigonal non-coplanar geometry to three equivalent Ga3+ atoms. In the second S2- site, S2- is bonded to three equivalent Zn2+ and one Ga3+ atom to form a mixture of distorted corner and edge-sharing SZn3Ga trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on Zn(NCl2)2 by Materials Project

ZnCl2(NCl)2 crystallizes in the orthorhombic Pnma space group. The structure is zero-dimensional and consists of eight chloramine molecules and four zinc chloride molecules.

36 MATERIALS SCIENCE↗

Crystalline Mesoporous Complex Oxides: Porosity-Controlled Electromagnetic Response

A colloidal--amphiphile--templated growth is developed to synthesize mesoporous complex oxides with highly crystalline frameworks. Organosilane-containing colloidal templates can convert into thermally stable silica that prevents the overgrowth of crystalline grains and the collapse of the mesoporosity. Using ilmenite CoTiO 3 as an example, the high crystallinity and the extraordinary thermal stability of its mesoporosity are demonstrated at 800 °C for 48 h under air. This synthetic approach is general and applicable to a series of complex oxides that are not reported with mesoporosity and high crystallinity, such as NiTiO 3 , FeTiO 3 , ZnTiO 3 , Co 2 TiO 4 , Zn 2 TiO 4 , MgTi 2 O 5 , and FeTi 2 O 5 . Those novel materials make it possible to build up correlations between mesoscale porosity and surface-sensitive physicochemical properties, e.g., electromagnetic response. For mesoporous CoTiO 3 , there is a 3 K increase of its antiferromagnetic ordering temperature, compared with that of nonporous one. Lastly, this finding provides a general guideline to design mesoporous complex oxides that allow exploring their unique properties different from bulk materials.

36 MATERIALS SCIENCE↗

Membrane-Free Zn/MnO 2 Flow Battery for Large-Scale Energy Storage

The traditional Zn/MnO 2 battery has attracted great interest due to its low cost, high safety, high output voltage, and environmental friendliness. However, it remains a big challenge to achieve long-term stability, mainly owing to the poor reversibility of the cathode reaction. Different from previous studies where the cathode redox reaction of MnO 2 /MnOOH is in solid state with limited reversibility, in this work a new aqueous rechargeable Zn/MnO 2 flow battery is constructed with dissolution–precipitation reactions in both cathodes (Mn 2+ /MnO 2 ) and anodes (Zn 2+ /Zn), which allow mixing of anolyte and catholyte into only one electrolyte and remove the requirement for an ion selective membrane for cost reduction. Impressively, this new battery exhibits a high discharge voltage of ≈1.78 V, good rate capability (10C discharge), and excellent cycling stability (1000 cycles without decay) at the areal capacity ranging from 0.5 to 2 mAh cm -2 . More importantly, this battery can be readily enlarged to a bench scale flow cell of 1.2 Ah with good capacity retention of 89.7% at the 500th cycle, displaying great potential for large-scale energy storage.

25 ENERGY STORAGE↗

Constructing protein polyhedra via orthogonal chemical interactions

Many proteins exist naturally as symmetrical homooligomers or homopolymers. The emergent structural and functional properties of such protein assemblies have inspired extensive efforts in biomolecular design2–5. As synthesized by ribosomes, proteins are inherently asymmetric. Therefore, they must acquire multiple surface patches that selectively associate to generate the different symmetry elements needed to form higher-order architectures—a daunting task for protein design. Here we address this problem using an inorganic chemical approach, whereby multiple modes of protein–protein interactions and symmetry are simultaneously achieved by selective, ‘one-pot’ coordination of soft and hard metal ions. We show that a monomeric protein (protomer) appropriately modified with biologically inspired hydroxamate groups and zinc-binding motifs assembles through concurrent Fe 3+ and Zn 2+ coordination into discrete dodecameric and hexameric cages. Our cages closely resemble natural polyhedral protein architectures and are, to our knowledge, unique among designed systems in that they possess tightly packed shells devoid of large apertures. At the same time, they can assemble and disassemble in response to diverse stimuli, owing to their heterobimetallic construction on minimal interprotein-bonding footprints. With stoichiometries ranging from [2 Fe:9 Zn:6 protomers] to [8 Fe:21 Zn:12 protomers], these protein cages represent some of the compositionally most complex protein assemblies—or inorganic coordination complexes—obtained by design.

36 MATERIALS SCIENCE↗

Living Filter Designs for In-Line Recovery and Sorting of Critical materials

This project explored “bio-mining” of critical materials from electronic waste (E-waste) streams by developing living filters arrays capable of recovering these materials, focusing on the platinum group metals (PGMs) and rare earth elements (REEs). While highly toxic, E-waste is considered a valuable “urban mine” as it contains critical materials such as PGMs and REEs with orders of magnitude higher purity than the richest ores. The aim of the project was to: (1) develop mechanically robust, silk-based biomaterial filtration membranes that can capture REEs from dilute aqueous waste; (2) design and build 3D bioprinted living filters containing encapsulated electrochemically active bacteria (EAB) capable of bio-reducing PGMs and recovering them from waste streams; and (3) constructing combined living filter arrays using both components to efficiently capture REE and PGM from the same waste stream. The developed silk-based filtration membranes were self-assembled using silk-nanofibrils (SNFs) derived from silkworm (Bombyx mori) cocoons in conjunction with recombinant silk-elastin-like proteins (SELPs), which contained lanthanide-binding peptide tags (LBTs) with a high affinity and specificity towards REEs. These 100% biodegradable protein-based membranes were capable of recovering up to 85% of model REE ions (Tb 3+ ) filtered through the membrane, with ~50% recovery achieved in the presence of high concentrations (100X) of common interfering metals (Ca 2+ , Cu 2+ , Fe 3+ , Zn 2+ ). REE captured by the membranes were easily recovered by applying a low pH desorption buffer. The membranes also demonstrated substantial reusability, with only a 30% loss in binding capacity after 4 cycles of REE binding and recovery. To recover the PGMs, we created a bottom-up assembling strategy to construct a living hydrogel composed of a seamlessly integrated living catalyst, Shewanella loihica PV-4 (PV-4), for metal reduction, and their structural and functional linkers, bio-reduced graphene oxide (B-rGO). This hydrogel demonstrated a close to 90% recovery of model metal ions, Pd, from a simulated e-waste leaching stream with minimum-to-no biomass production. It’s also worth noting that the Pd recovery is initiated immediately after the introduction of living hydrogel, compared to conventional biocarriers that required start-up times within hours to days. Overall, these living hydrogels demonstrated superior bioactivity, structural integrity, and agility over existing biocarriers, which offers extensive opportunities to advance the biological metal recovery with unparallel efficiency, reduced energy/material consumption, and minimal environmental impact.

36 MATERIALS SCIENCE↗

The role of metal ions in chemical evolution - Polymerization of alanine and glycine in a cation-exchanged clay environment

The effect of the exchangeable cation on the condensation of glycine and alanine was investigated using a series of homoionic bentonites. A cycling procedure of drying, warming and wetting was employed. Peptide bond formation was observed, and the effectiveness of metal ions to catalyze the condensation was Cu(2+) greater than Ni(2) approximately equals Zn(2+) greater than Na(+). Glycine showed 6% of the monomer incorporated into oligomers with the largest detected being the pentamer. Alanine showed less peptide bond formation (a maximum of 2%) and only the dimer was observed.

Lawless, J. G.↗

Materials Data on Zn(CoO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on Zn(CoO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on Zn(BiO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on Zn(CoO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on Zn(CoO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗

Materials Data on Zn(BiO2)2 by Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations

36 MATERIALS SCIENCE↗