The tin sulfates Sn(SO) and Sn2(SO4)3: crystal structures, optical and thermal properties.

We report the crystal structures of two tin(IV) sulfate polymorphs Sn(SO4)2-I (2/ (no. 14), = 504.34(3), = 1065.

From 1D to 3D: Perovskites within the System HSC(NH)I/CHNHI/PbI with Maintenance of the Cubic Closest Packing.

This work describes crystalline phases of the system [HSC(NH)]I/(CHNH)I/PbI and discusses the crystal structures in the context of a common cubic closest packing of organic cations and iodide anions with Pb in all anionic octahedral voids. Ternary boundary phases were (CHNH)PbI (3D perovskite), [HSC(NH)]PbI (1D perovskite), [HSC(NH)]PbI (NHCdCl type), and [HSC(NH)]PbI, with strands of edge-sharing octahedra of the NHCdCl type, which are connected to 2D layers via common corners. Within the system, we identified ribbonlike structures of the general composition [HSC(NH)](CHNH)PbI with = 2 and 3, representing the transition from 1D to 2D structures.

First-principles calculation of B solid-state NMR parameters of boron-rich compounds II: the orthorhombic phases MgB and MgBC and the boron modification γ-B.

Based on the work on referencing 11B nuclear magnetic resonance (NMR) spectra for molecular icosahedral boranes and the subsequent transfer to the rhombohedral boron-rich borides of the α-rB12 type, we show that the magic angle spinning (MAS) NMR spectra of boron-rich borides with four or five symmetry-independent boron atoms can also be calculated. The calculations are performed on the level of density functional theory (DFT) using the gauge-including projector-augmented wave (GIPAW) approach. As model compounds o-MgB12C2 and MgB7 are used, for which the experimental spectra could be calculated in excellent agreement with a deviation of 1 to 2 ppm.

First-principles calculation of B solid-state NMR parameters of boron-rich compounds I: the rhombohedral boron modifications and BX (X = P, As, O).

In the present study, solid-state nuclear magnetic resonance (NMR) spectra under magic angle spinning conditions of the rhombohedral structures α-B and B12P2 are reported together with the corresponding parameter sets from first principles calculations on α-B B12X2 (X = P, As, O). With the combination of density functional theory (DFT) and the gauge-including projector-augmented wave (GIPAW) approach as the theoretical tools at hand the computed 11B parameters lead to unambiguous explanation of the measurements. Thereby, we overcome common obstacles of processing recorded NMR spectra of solid-state compounds with several crystallographic positions, in particular non-trivial signal assignments and parameter determination due to peak overlap or even unexpected intensity/area ratios.

GIAO versus GIPAW: Comparison of Methods To Calculate B NMR Shifts of Icosahedral -Heteroboranes toward Boron-Rich Borides.

In this work, we perform first-principle density functional theory calculations with the Perdew-Burke-Ernzerhof (PBE) exchange correlation functional to compare the results of the gauge-including atomic orbital (GIAO) method with the gauge-including projector-augmented wave (GIPAW) approach for isotropic B nuclear magnetic resonance shifts. GIPAW had been used successfully for the theoretical calculation of nuclear magnetic parameters of B species in strong ionic solid-phase compounds such as borates but had been applied very rarely to structures where boron is mainly involved in complex covalent bonding situations, for example, in icosahedra of boron-rich borides. Thus, we investigate the accuracy of both well-known methods and reliability of the effective treatment of core electrons on a test set containing 16 experimentally known -(hetero)dodecaboranes.

Borosulfates-Synthesis and Structural Chemistry of Silicate Analogue Compounds.

Borosulfates are oxoanionic compounds consisting of condensed sulfur- and boron-centered tetrahedra. Hitherto, they were mostly achieved from solvothermal syntheses in SO -enriched sulfuric acid, or from reactions with the superacid H[B(HSO ) ]. The crystal structures are very similar to those of the corresponding class of silicates and their substitution variants, especially regarding the typical structural motif of corner-sharing tetrahedra.

Tailoring the Band Gap in 3D Hybrid Perovskites by Substitution of the Organic Cations: (CH NH ) (NH (CH ) NH ) Pb I (0≤y≤0.25).

Tuning the optical properties of MAPbI (MA=methylammonium) is a key requirement to increase the efficiency of perovskite solar cells (PSCs). Simple precipitation from solution allows the partial substitution of MA in MAPbI by H NCH CH NH (H en). Surprisingly, there is 1:1 exchange of the monovalent cation MA by the dication H en.

Synthesis, Crystal Structure, and Properties of Bi TeBO or Bi (TeO )(BO ): A Non-Centrosymmetric Borate-Tellurate(VI) of Bismuth.

Pale-yellow single crystals of the new borate tellurate(VI) Bi TeBO were obtained by reaction of stoichiometric amounts of Bi O , B O , and Te(OH) at 780 °C. The non-centrosymmetric crystal structure (P6 , Z=2, a=8.7454(16), c=5.

AlFeCoB (x = 0-0.30): T Tuning through Co Substitution for a Promising Magnetocaloric Material Realized by Spark Plasma Sintering.

AlFeB and AlFeCoB (x = 0-0.30) were synthesized from the elements in three different ways. The samples were characterized by powder X-ray diffraction, Rietveld refinements, energy-dispersive X-ray spectroscopy, and magnetic measurements.

Synthesis, single-crystal structure and characterization of (CH3 NH3 )2 Pb(SCN)2 I2.

The perovskite phase (CH3 NH3 )2 Pb(SCN)2 I2 with a structure closely related to the K2 NiF4 -type was identified as the product of the reaction of CH3 NH3 I and Pb(SCN)2 by single-crystal X-ray analysis. This extends the range of suitable dyes for solar cell applications to a class of perovskite-related structures of the general composition (AMX3 )n (AX)m .

Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the Series (CrB2)nCrAl with n = 1, 2, 3 and a Unifying Concept for Ternary Borides as MAB-Phases.

Single crystals of the ternary borides Cr2AlB2, Cr3AlB4, Cr4AlB6, MoAlB, WAlB, Mn2AlB2, and Fe2AlB2 were grown from the elements with an excess of Al. Structures were refined by X-ray methods on the basis of single crystal data. All compounds crystallize in orthorhombic space groups.

Synthesis, crystal structure, and spectroscopy of the mixed-valent boroseleniteselenate B2Se3O10.

The first mixed-valent boroseleniteselenate B2Se3O10 was obtained as a colorless, hygroscopic compound from the reaction of boric acid (H3BO3) in concentrated selenic acid (H2SeO4) at 265 °C. H2SeO4 can be replaced by appropriate amounts of SeO2 and H2O2. The crystal structure was determined from single-crystal data (P21/c, Z = 4, a = 4.

The first boroselenates as new silicate analogues.

The first boroselenates were obtained as single crystals by the reaction of selenic acid with boron acid and the corresponding alkali carbonates. The structure determinations showed a far-reaching analogy to very recently described borosulfates and the borophosphates, that is, tetrahedral BO4 and SeO4 units linked by common corners. In each case, the BO4 tetrahedra are surrounded by SeO4 tetrahedra.

The borosulfate story goes on--from alkali and oxonium salts to polyacids.

The structural principles of borosulfates derived from the B/S ratio are confirmed and extended to new representatives of this class showing novel motifs. According to the composition, Na[B(S2O7)2] (P2(1)/c; a=10.949(6), b=8.

Exploring a new structure family: alkali borosulfates Na5[B(SO4)4], A3[B(SO4)3] (A = K, Rb), Li[B(SO4)2], and Li[B(S2O7)2].

New alkali borosulfates were obtained by precipitation from oleum, solid-state reactions, or thermal decomposition. The crystal structures were characterized with single-crystal data. They are all based on corner-linked BO4 and SO4 tetrahedra with varying coordination of the alkali cations.

Synthesis, structure, and properties of the new mixed-valent dodecahalogenotrimetallate In4Ti3Br12 and its relation to compounds A3Ti2X9 (A = K, In; X = Cl, Br).

Black single crystals of the new dodecahalogenotrimetallate In(4)Ti(3)Br(12) were obtained by reacting InBr(3) with Ti-wire at 450 °C in a silica tube sealed under vacuum. In(4)Ti(3)Br(12) (Pearson symbol hR57, space group R3m, Z = 3, a = 7.3992(8) Å, c = 36.

High-porous platinum electrodes for functional electrical stimulation.

This paper reports on the preparation and characterization of highly porous platinum electrodes for functional electrical stimulation. Thin-film platinum electrodes were roughened by electrochemical deposition of platinum-copper alloys and subsequent removal of copper using cyclic voltammetry (CV). Prepared samples were characterized by electrochemical impedance spectroscopies (EIS), CVs and long-term pulse testing.

LiB12PC, the first boron-rich metal boride with phosphorus--synthesis, crystal structure, hardness, spectroscopic investigations.

We present synthesis, crystal structure, hardness, and IR/Raman and UV/Vis spectra of a new compound with the mean composition LiB(12)PC. Transparent single crystals were synthesised from Ga, Li, B, red phosphorus and C at 1500 °C in boron nitride crucibles welded in Ta ampoules. Depending on the type of boron used for the synthesis we obtained colourless, brown and red single crystals with slightly different P/C ratios.

Binary boron-rich borides of magnesium: single-crystal investigations and properties of MgB(7) and the new boride Mg(∼5)B(44).

Single crystals of dark-red MgB(7) were grown from the elements in a Cu-melt. The crystal structure (Pearson symbol oI64; space group Imma; a = 10.478(2) Å, b = 5.

Synthesis, crystal structure, and properties of Mg(x)B50C8 or Mg(x)(B12)4(CBC)2(C2)2 (x = 2.4-4).

Single crystals of a new magnesium boride carbide Mg(x)B(50)C(8) (x = 2.4-4) were synthesized from the elements in a metallic melt using tantalum ampules. Crystals were characterized by single crystal X-ray diffraction and electron microprobe analysis.

Synthesis, structure, bonding, and properties of Sc(3)Al(3)O(5)C(2) and ScAl(2)ONC-unique compounds with ordered distribution of anions and cations.

Single crystals of the new compounds Sc(3)Al(3)O(5)C(2) and ScAl(2)ONC were obtained by reacting Sc(2)O(3) and C in an Al-melt at 1550 degrees C. Their crystal structures continue the row of transition metal oxide carbides with an ordered distribution of anions and cations with ScAlOC as the first representative. In the structure of Sc(3)Al(3)O(5)C(2) (P6(3)/mmc, Z = 2, a = 3.

Boron: elementary challenge for experimenters and theoreticians.

Many of the fundamental questions regarding the solid-state chemistry of boron are still unsolved, more than 200 years after its discovery. Recently, theoretical work on the existence and stability of known and new modifications of the element combined with high-pressure and high-temperature experiments have revealed new aspects. A lot has also happened over the last few years in the field of reactions between boron and main group elements.

Synthesis, structure, bonding, and properties of the oxide carbide ScAlOC, a new type of compound.

Single crystals of ScAlOC were obtained by reacting Sc(2)O(3) and C in an Al melt at 1600 degrees C. The crystal structure (space group R3m, Z = 6, a = 3.2599(7) A, c = 30.