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Growth, spectral and thermal studies of an efficient NLO material: Diaquadicinnamatocadmium(II)

A nonlinear metal–organic crystal, diaquadicinnamatocadmium(II) has been grown by controlled gel diffusion technique. Sodium metasilicate was used to prepare the gel. The chemical composition of the crystal has been determined by CHN analysis. Powder X-ray diffraction studies confirm the crystalline nature of the grown crystal. Functional groups present in the compound were identified by FT-IR spectral analysis. The thermal decomposition of the compound was studied using thermogravimetry (TG). The optical transparency range and the lower cut-off wavelength were identified from the UV-Visible-NIR spectrum. The NLO activity of the grown crystal was confirmed using Kurtz and Perry powder test.

36 MATERIALS SCIENCE↗

Synthesis, morphology and optical properties of LaFeO{sub 3} nanospheres

LaFeO{sub 3} nanospheres have been successively synthesized via hydrothermal method. Structural, morphological and optical properties of the prepared nanopowder were analyzed by powder X-ray diffraction (XRD), Fourier transform infrared spectroscopy (FT-IR), scanning electron microscopy (SEM), transmission electron microscopy (TEM) and UV–Vis absorption spectroscopy. The UV–Vis shows strong absorption at 475 nm which has excellent visible light absorption ability. Band gap energy of the prepared nanosphere was found to be 2.60 eV. The results indicate that the LaFeO{sub 3} nanospheres prepared by this method could be a kind of photocatalytic material.

36 MATERIALS SCIENCE↗

Freely Suspended Smectic Filaments and the Structure of the B7 Phase of MHOBOW

Our recent discovery of the spontaneous formation of chiral domains in fluid smectic phases of achiral bow-shaped molecules opens up a wide variety of possibilities for new liquid crystal phases and phenomena. The basic, spontaneously chiral layer structure of the highest temperature fluid smectic phases, the B2 and B7, are shown. One of the most intriguing aspects of this structure is the plethora of possible phases coming from different stacking sequences of the polar ordering and tilt directions. The four possibilities of next-nearest neighbor alternation are shown. In the original material studied, NOBOW, the ground states found are antiferroelectric, either the racemic SmC(sub S)P(sub A) or the chiral SmC(sub A)P(sub A). We are currently studying MHOBOW, synthesized by D. Walba which, by virtue of its methyl hexyloxy tail has a tendency to form anticlinic layer interfaces, in the hope of finding a phase with a ferroelectric ground state, either SmC(sub A)P(sub S) or SmC(sub S)P(sub A), which can be obtained in NOBOW only by applying a field. Preliminary observations of MHO-BOW have made its study, from the point of view of understanding novel LC structures, extremely high priority. The following truly remarkable characteristics have been revealed: (i) The smectic phase grows out of the isotropic in the form of helical ribbons. The resulting planar aligned textures of focal conics with layers normal to glass plates exhibit bizarre modulations, including stripes and checker-boards. These have also been seen in other materials suggesting that this is a new phase (tentatively called B7), which is a fluid smectic with some kind of in-layer structure. (ii) It is virtually impossible to make freely suspended films of MHOBOW. Rather it makes the freely suspended filaments which preliminary x-ray scattering experiments reveal to have the nested cylinder layer structure indicated; (iii) The powder x-ray diffraction exhibits four resolution-limited smectic layering peaks, very close in layer spacing, which vary continuously with T. This is further evidence for a more complex three dimensional structure than NOBOW, which has a typical single layering reflection. (iv) The x-ray structure factor of the layering peak of the filaments is extraordinarily complex and rich. Varying in qL (the scattering vector component along the filament axis) from a double slit-like pattern to modulated layer-like patterns, as qH (the scattering vector component normal to the filament axis) is varied over the range where the four powder peaks are located. These results suggest some kind of mosaic structure, perhaps with different layer spacings corresponding to the different stacking sequences. Recent x-ray diffraction experiments show that the peaks are modulated in intensity upon translation along a filament, in domains of several hundred microns dimension. These preliminary experiments suggest that the B7 is a fluid smectic with extremely unusual and fascinating structures. Of all of the many hundreds of fluid smectic materials we have attempted to study in the freely suspended film geometry over the years, only a few have failed to form films, and none showed any great tendency to form filaments, although this clearly should be a possible freely suspended smectic LC morphology. On several occasions in the past we have intentionally tried to make filaments from a variety of smectics without success. Thus the smectic filament formation property makes the B7 phase unique. It seems quite likely that the stability of filaments is related to the in-plane structure. The filaments exhibit other interesting structural and optical features. They are birefringent with a local optic axis which is oblique and which can vary continuously along filament and which can be manipulated with an electric field applied normal to the fiber, as if the field were causing a rotation of the optic axis about the fiber axis. Rapid displacement of the ends of the fiber toward one another causes a macroscopic helixing at low T and causes thick regions to transiently appear at high T, a 1D analog of island formation on a rapidly compressed film.

Clark, N.↗

Synthesis, characterization, magnetic and electrochemical properties of a new 3D hexa-copper-substituted germanotungstate

An inorganic–organic hybrid hexa-copper-substituted germanotungstate Na{sub 2}[Cu(dap){sub 2}]{sub 2}[Cu(dap){sub 2}] ([Cu{sub 6}(H{sub 2}O){sub 2}(dap){sub 2}][B-α-GeW{sub 9}O{sub 34}]{sub 2})·4H{sub 2}O (1) (dap=1,2-diaminopropane) has been hydrothermally prepared and characterized by elemental analyses, inductively coupled plasma atomic emission spectrometry (ICP–AES) analyses, IR spectra, powder X-ray diffraction (PXRD), thermogravimetric analysis (TGA) and single-crystal X-ray diffraction. 1 displays the six-connected 3D network with the long topological (O′Keefe) vertex symbol is 4·4·6{sub 4}·4·4·4·4·6{sub 4}·4·4·4·6{sub 4}·4·4·4 and the short vertex (Schläfli) symbol of 4{sup 12}6{sup 3}. Magnetic measurements indicate that there are the overall ferromagnetic exchange interactions in the belt-like hexa-Cu{sup II} cluster in 1. Furthermore, the electrochemical behavior and electrocatalysis of 1 modified carbon paste electrode (1-CPE) have been studied. The reductions of nitrite, bromate and hydrogen peroxide are principally mediated by the W{sup VI}-based wave. - Graphical abstract: A hexa-Cu{sup II} sandwiched germanotungstate has been synthesized and structurally characterized. The magnetic, solid-state electrochemical and electrocatalytic properties have been investigated. Display Omitted - Highlights: • Transition-metal substituted polyoxometalates. • Hexa-copper-substituted germanotungstate. • Six-connected 3D network. • Electrocatalytic reduction of nitrite, bromate and hydrogen peroxide.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mg-MOF-74@SBA-15 hybrids: Synthesis, characterization, and adsorption properties

Nanocrystals of Mg-MOF-74 have been immobilized into the mesopores of SBA-15 rods to fabricate Mg-MOF-74@SBA-15 hybrid materials. To furnish such composites, a relatively simple synthetic strategy has been adopted by direct dispersion of the metal-organic framework (MOF) precursors in SBA-15 matrix to prepare the hybrid materials in situ. The hybrid materials have been characterized using powder X-ray diffraction and several spectroscopic and microscopic techniques, which suggest growth of the MOF nanocrystals inside the SBA-15 mesopores and the composites exhibit characteristics of both the components. N{sub 2} adsorption isotherms at 77 K reveal that the composites contain additional mesopores, compared to only micropores of pristine MOF nanocrystals. In addition to such combination of both micro and mesoporosity, the composites also demonstrate significant CO{sub 2} adsorption at room temperature.

36 MATERIALS SCIENCE↗

Structure and electrical properties of 0.80 Na{sub 0.5} Bi{sub 0.5} TiO{sub 3}-0.16 K{sub 0.5} Bi{sub 0.5} TiO{sub 3}-0.04 BaTiO{sub 3} lead-free piezoelectric ceramics

Lead free pervoskite 0.80 Na{sub 0.5} Bi{sub 0.5} TiO{sub 3}-0.16 K{sub 0.5} Bi{sub 0.5} TiO{sub 3}-0.04 BaTiO{sub 3} (NKBBT) ceramics were fabricated via conventional solid state processing technique sintered at 1200 °C and their crystal structures and electrical properties were systematically studied. Structure of the prepared NKBBT ceramics was confirmed by Powder X-ray diffraction analysis. The dependence of dielectric constant on temperature for various frequencies (100 Hz-100 KHz) has been determined. The diffuse transition is observed in the variation of dielectric constant and it provides evidence for the relaxor characteristics. The ferroelectric response of the NKBBT ceramics with different frequency was studied. Polarisation electric field hysteresis loops revealed that the remnant polarization is 6.88 µC/cm{sup 2} and coercive electric field is 66.42 kV/cm.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

TL and PL studies on cubic fluoroperovskite single crystal (KMgF{sub 3}: Eu{sup 2+}, Ce{sup 3+})

The perovskite-like KMgF{sub 3} polycrystalline compounds were synthesized by standard solid state reaction technique. Phase purity of the synthesized compounds was analyzed by powder X-ray diffraction technique. Single crystals of (0.2 mol% of EuF{sub 3} and CeF{sub 3}) Co-doped KMgF{sub 3} have been grown from melt by using a vertical Bridgman-Stockbarger method. Thermoluminescence (TL) characteristics of KMgF{sub 3} samples doped with Eu{sub 2+} and Ce{sub 3+} have been studied after β-ray irradiation. At ambient conditions the photoluminescence spectra consisted of sharp line peaked of Eu{sub 2+} at 360 nm attributed to the f → f transition ({sup 6}P{sub 7/2}→{sup 8}S{sub 7/2}) could only be observed due to the energy transfer from Ce{sub 3+} to Eu{sub 2+}.

36 MATERIALS SCIENCE↗

Rapid phase synthesis of nanocrystalline cobalt ferrite

Synthesis of single phase nanocrystalline Cobalt Ferrite (CoFe{sub 2}O{sub 4}) was achieved by single step autocombustion technique with the use of citric acid as a chelating agent in mono proportion with metal. Specimens prepared with this method showed significantly higher initial permeability's than with the conventional process. Single phase nanocrystalline cobalt ferrites were formed at very low temperature. Surface morphology identification were carried out by transmission electron microscopy (TEM) analysis. The average grain size and density at low temperature increased gradually with increasing the temperature. The single phase formation is confirmed through powder X-ray diffraction analysis. Magnetization measurements were obtained at room temperature by using a vibrating sample magnetometer (VSM), which showed that the calcined samples exhibited typical magnetic behaviors. Temperature dependent magnetization results showed improved behavior for the nanocrystalline form of cobalt ferrite when compared to the bulk nature of materials synthesized by other methods.

77 NANOSCIENCE AND NANOTECHNOLOGY↗

High-frequency millimeter wave absorption of indium-substituted ε-Fe{sub 2}O{sub 3} spherical nanoparticles (invited)

In this work, we prepared indium-substituted ε-iron oxide (ε-In{sub x}Fe{sub 2−x}O{sub 3}) spherical nanoparticles by a combination method of reverse-micelle and sol-gel techniques. The powder X-ray diffraction pattern with Rietveld analysis shows that ε-In{sub x}Fe{sub 2−x}O{sub 3} has an orthorhombic crystal structure (space group: Pna2{sub 1}), and the In{sup 3+} ions mainly replace the Fe{sup 3+} ions at B site among the four nonequivalent Fe{sup 3+} sites (A–D sites). The magnetic measurements show that the coercive field (H{sub c}) at 300 K decreases with increasing x, i.e., H{sub c} = 21.9 kOe (x = 0), 12.2 kOe (x = 0.04), 11.6 kOe (x = 0.09), 7.8 kOe (x = 0.13), and 5.9 kOe (x = 0.18). Millimeter wave absorption was measured by terahertz time-domain spectroscopy, and the decrease of resonance frequency (f{sub r}) is observed, i.e., f{sub r} = 182 GHz (x = 0), 160 GHz (x = 0.04), 143 GHz (x = 0.09), 123 GHz (x = 0.13), and 110 GHz (x = 0.18). This decrease in the f{sub r} value is understood by the decrease of magnetic anisotropy, which is caused by the replacement of Fe{sup 3+} (S = 5/2) with nonmagnetic In{sup 3+} (S = 0) at B site contributing to the magnetic anisotropy.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Using spectroscopic ellipsometry and single-angle reflectance to derive accurate optical constants for chemical forms of aspartame

Variable angle spectroscopic ellipsometry and single-angle infrared reflectance methods have been used to derive the complex optical constants n and k in the mid-infrared spectral region for aspartame. Aspartame exists in four unique forms – three of which incorporate water into the lattice, as well as the anhydrate form. The different forms can induce splitting or slight wavenumber shifts in the spectral features. Pressed pellets of neat powder were prepared and measured using both methods to derive the optical constants. Different n and k values were obtained depending on the percentage of the forms of aspartame, which was determined using powder X-ray diffraction (XRD) analysis.

optical constants, refractive index, extinction co↗

Synthesis, characterization and optical properties of NH{sub 4}Dy(PO{sub 3}){sub 4}

Polycrystalline powders of NH{sub 4}Dy(PO{sub 3}){sub 4} polyphosphate have been grown by the flux method. This compound was found to be isotopic with NH{sub 4}Ce(PO{sub 3}){sub 4} and RbHo(PO{sub 3}){sub 4}. It crystallizes in the monoclinic space group P2{sub 1/n} with unit cell parameters a=10.474(6) Å, b=9.011(4) Å, c=10.947(7) Å and β=106.64(3)°. The title compound has been transformed to triphosphate Dy(PO{sub 3}){sub 3} after calcination at 800 °C. Powder X-ray diffraction, infrared and Raman spectroscopies and the differential thermal analysis have been used to identify these materials. The spectroscopic properties have been investigated through absorption, excitation, emission spectra and decay curves of Dy{sup 3+} ion in both compounds at room temperature. The emission spectra show the characteristic emission bands of Dy{sup 3+} in the two compounds, before and after calcination. The integrated emission intensity ratios of the yellow to blue (I{sub Y}/I{sub B}) transitions and the chromaticity properties have been determined from emission spectra. The decay curves are found to be double-exponential. The non-exponential behavior of the decay rates was related to the resonant energy transfer as well as cross-relaxation between the donor and acceptor Dy{sup 3+} ions. The determined properties have been discussed as function of crystal structure of both compounds. They reveal that NH{sub 4}Dy(PO{sub 3}){sub 4} is promising for white light generation but Dy(PO{sub 3}){sub 3} is potential candidates in field emission display (FED) and plasma display panel (PDP) devices. - Graphical abstract: The CIE color coordinate diagrams showing the chromatic coordinates of Dy{sup 3+} luminescence in NH{sub 4}Dy(PO{sub 3}){sub 4} and Dy(PO{sub 3}){sub 3}. - Highlights: • The polycrystalline powders of NH{sub 4}Dy(PO{sub 3}){sub 4} and Dy(PO{sub 3}){sub 3} are synthesized. • The obtained powders are characterized. • The spectroscopic properties of Dy{sup 3+} ion are investigated. • Results are discussed as function of crystal structure and chemical composition. • The usefulness of NH{sub 4}Dy(PO{sub 3}){sub 4} and Dy(PO{sub 3}){sub 3} in optical devices is revealed.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Hydrothermal synthesis and structural analysis of new mixed oxyanion borates: Ba{sub 11}B{sub 26}O{sub 44}(PO{sub 4}){sub 2}(OH){sub 6}, Li{sub 9}BaB{sub 15}O{sub 27}(CO{sub 3}) and Ba{sub 3}Si{sub 2}B{sub 6}O{sub 16}

Several new borate compounds, Ba{sub 11}B{sub 26}O{sub 44}(PO{sub 4}){sub 2}(OH){sub 6} (1), Li{sub 9}BaB{sub 15}O{sub 27}(CO{sub 3}) (2), and Ba{sub 3}Si{sub 2}B{sub 6}O{sub 16} (3) were synthesized containing other hetero-oxyanion building blocks in addition to the borate frameworks. They were all prepared under hydrothermal conditions and characterized by single crystal and powder X-ray diffraction, and IR spectroscopy. Crystal data: For 1; space group P2{sub 1}/c, a=6.8909 (14) Å, b=13.629 (3) Å, c=25.851 (5) Å, β=90.04 (3)°; For 2; space group P-31c, a=8.8599 (13) Å, c=15.148 (3) Å; For 3; space group P-1, a=5.0414 (10) Å, b=7.5602 (15) Å, c=8.5374 (17) Å, α=77.15 (3)°, β=77.84 (3)°, γ=87.41 (3)° for 3. Compounds 1 and 2 contain isolated oxyanions [PO{sub 4}]{sup 3−} and [CO{sub 3}]{sup 2−} respectively, sitting in channels created by the borate framework, while structure 3 has the [SiO{sub 4}]{sup 4−} groups directly bonded to the borate groups creating a B–O–Si framework. - Highlights: • Hydrothermal syntheses of three new mixed oxyanion borates are presented. • Ba{sub 11}B{sub 26}O{sub 44}(PO{sub 4}){sub 2}(OH){sub 6} contains isolated [PO{sub 4}]{sup 3−} in voids of the borate framework. • Li{sub 9}BaB{sub 15}O{sub 27}(CO{sub 3}) contains isolated [CO{sub 3}]{sup 2−} in channels created by the framework. • Ba{sub 3}Si{sub 2}B{sub 6}O{sub 16} has direct bonding of [SiO{sub 4}]{sup 4−} and borates creating a B–O–Si framework.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

3D dendritic α-Fe{sub 2}O{sub 3} nano-architectures: Synthesis and its application on electrochemical non-enzymatic H{sub 2}O{sub 2} sensing

In this manuscript we have successfully synthesized a large scale 3D dendritic α-Fe{sub 2}O{sub 3} hierarchical structure via a hydrothermal reaction. The crystallinity, composition, purity, morphology of the synthesized α-Fe{sub 2}O{sub 3} are characterized by powder X-ray diffraction (PXRD), field emission scanning electron microscopic (FESEM), energy dispersive X-ray spectroscopic (EDS). FESEM image reveals that the individual α-Fe{sub 2}O{sub 3} dendrite consists of a long central trunk with secondary and tertiary branches. For electrochemical H{sub 2}O{sub 2} sensing we have carried out cyclic voltammetry (CV), amperometric i-t measurement. It has been found that the current density vs. H{sub 2}O{sub 2} concentration calibration curve is linear in nature. The present study reveals that the dendritic α-Fe{sub 2}O{sub 3} hierarchical structure exhibits very sensitive electrochemical sensing capability towards H{sub 2}O{sub 2} reduction.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Synthesis, structure, and stability of a novel 2 H -azirine under pressure

We have synthesized 2,3-diphenyl-2H-azirine, a strained unsaturated heterocyclic compound, and examined its high-pressure behavior to above 10 GPa using diamond anvil cell techniques. Single crystal X-ray diffraction at ambient conditions reveals that the crystal structure is hexagonal and consists of interesting helices surrounding voids in the structure. A continuous shift of the Raman and infrared vibrational spectra with increasing pressure is observed, indicating that the molecular structure is preserved to at least 8 GPa at room temperature. High-pressure synchrotron powder X-ray diffraction shows that the hexagonal structure persists, with a smooth compression of the a and c parameters to 10 GPa. The structural stability under pressure is attributed to the reduction in void size within the helical framework despite the inherent strain and reactivity of the molecule. The channels in the structure could encapsulate small molecules for gas or energy storage applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Antiferromagnetic ordering in NdAuGe compound

The compound NdAuGe was investigated by means of electrical resistivity, ρ(T), magnetic susceptibility, χ(T), magnetization, σ(μ{sub 0}H), and specific heat, C{sub p}(T), measurements. Powder X-ray diffraction studies confirm a hexagonal LiGaGe-type structure with space group P6{sub 3}mc (No. 186). ρ(T) data show normal metallic behaviour and a tendency toward saturation at higher temperatures. The low temperature ρ(T) data indicate a phase transition around 3.8 K. The low field dc χ(T) data show an antiferromagnetic anomaly associated with a Néel temperature at T{sub N} = 3.7 K close to the phase transition observed in ρ(T) results. At higher temperatures, χ(T) follows the paramagnetic Curie-Weiss behaviour with an effective magnetic moment μ{sub eff}=3.546(4) μ{sub B} and a paramagnetic Weiss temperature of θ{sub p}=−6.1(4) K. The value obtained for μ{sub eff} is close to the value of 3.62 μ{sub B} expected for the free Nd{sup 3+}-ion. σ(μ{sub 0}H) shows a linear behaviour with applied field up to 3 T with an evidence of metamagnetic behaviour above 3 T. C{sub p}(T) confirms the magnetic phase transition at T{sub N} = 3.4 K. The 4f-electron specific heat indicates a Schottky-type anomaly around 16.5 K with energy splitting Δ{sub 1}=25.8(4) K and Δ{sub 2}=50.7(4) K of the Nd{sup 3+} (J = 9/2) multiplet, that are associated with, respectively, the first and second excited states of the Nd{sup 3+}-ion.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Synthesis and Properties of Bulk Mg 3 WN 4 in a Wurtzite-Derived Structure

Experimental synthesis of theoretically predicted materials with controlled elemental coordination environments can lead to the realization of useful properties, such as facile ion transport or ferroelectric switching. Among such materials are ternary nitrides in the Mg−W−N composition space, where several stable and metastable compounds have been predicted and synthesized recently in bulk and film forms. Here, we report for the first time on the bulk synthesis of Mg 3 WN 4 in a wurtzite-derived crystal structure via a solid-state metathesis reaction. In situ synchrotron powder X-ray diffraction shows how the ion exchange proceeds from Li 6 WN 4 + MgCl 2 precursors to Mg 3 WN 4 + LiCl products, with the reaction starting slowly near 380 °C and completing by 600 °C, including the presence of a competing disordered rocksalt-derived phase (Mg,W)N above 440 °C. The follow-up ex situ powder synthesis at 400 °C for 0.5 h with 10% excess MgCl 2 reveals the cation-ordered nature of the wurtzite-derived Mg 3 WN 4 structure with polar symmetry confirmed by second-harmonic generation measurements. Optical absorption spectra, chemical composition analysis, and electron microscopy imaging suggest that bulk Mg 3 WN 4 obtained via metathesis reaction is prone to defect formation. Overall, this study shows that selective ex situ synthesis of the phase-pure ternary nitrides, informed by in situ measurements, is possible by carefully controlling the thermal budget of the reaction and paves the way toward property characterization of the Mg 3 WN 4 wurtzite-derived material.

36 MATERIALS SCIENCE↗

Structural and degradation studies of a biocompatible Zn-L-tartrate metal–organic framework

New anhydrous Zn-L-tratrate was synthesized under hydrothermal conditions. Crystal structure which was solved by powder X-ray diffraction data from monoclinic unit cell (I{sub 2}, a=11.7557(1), b=9.0319(1), c=5.0750(1), β=91.920(1)) consists of the three-dimensional framework where each Zn atom coordinates four tartrate ligands in distorted octahedral geometry. Due to its biocompatible components, the degradation of material was studied in aqueous media under different pH values (pH=1–7) and in the simulated body fluid (pH=7.4) performed by the measurement of the released Zn{sup 2+} concentrations at thermostatic conditions (37 °C). The results showed that under acidic conditions approximately 60% of Zn{sup 2+} is released from the investigated material after 6 h of degradation process. With the increase of the solution’s pH, the rate of degradation gradually decreases. XRD and SEM analyses indicate that in aqueous media the compound slowly disintegrates and does not undergo hydrolysis process regardless of pH. Biocompatibility of the compound and its controllable rate of degradation even in acid conditions open its potential use in the fields of bio-applications. - Graphical abstract: The degradation kinetics of Zn-L-tar MOF material in aqueous media at different pH conditions. - Highlights: • Anhydrous chiral Zn-L-tratrate was synthesized under hydrothermal conditions. • 3-D framework consists of Zn atoms, each chelating four tartrate ligands. • Degradation of material was studied in aqueous media at different pH values. • The compound disintegrates in controllable manner in aqueous solutions. • The rate compound degradation is increasing with increased acidity of solution.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Dense nitrogen-rich energetic materials: A study of 5,5{sup ′}-(1H-tetrazolyl)amine

5,5{sup ′}-(1H-tetrazolyl)amine (BTA), a nitrogen rich molecular solid has been investigated under compression at room temperature. Powder x-ray diffraction using synchrotron radiation and micro-Raman spectroscopy were carried out to pressures up to 12.9 GPa. BTA conserves the crystalline structure of its room condition phase up to the highest pressure, i.e., an orthorhombic unit cell (Pbca). A fit of the isothermal compression data to the Birch-Murnaghan equation of state reveals the high compressibility of BTA. An analysis of the volume change with pressure yields a bulk modulus and its derivative similar to that of high-nitrogen content molecular crystals. Upon laser heating to approximately 1100 K, the sample decomposed while pressurized at 2.1 GPa, resulting in a graphitic compound. Finally, numerical simulations demonstrate that the minimum energy conformation is not experimentally observed since a higher energy conformation allows for a more stable dense packing of the BTA molecules.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗