A unique class of bifunctional robust materials was discovered which not only facilitates both the electrocatalytic oxidation and reduction of water to oxygen and hydrogen but also combines outstanding performance and energetic efficiency with remarkable long-term stability.

This paper reports the sintering behavior of synthetic inorganic carbonates chemically identical to barytocalcite (BaCa(CO 3 ) 2 , 8.1 wt.% C), kutnahorite (CaMn(CO 3 ) 2 , 11.1 mass% C) and rhodochrosite (MnCO 3 , 10.5 wt.% C) for 14 C immobilization. As carbonates are time–temperature dependently subjected to decarbonation due to the loss of carbon dioxide, spark plasma sintering (SPS) appeared to be the most suitable method for the study. It was shown that densification and decarbonation are overlapping phenomena for kutnahorite and rhodochrosite, lowering the carbon final content, whereas barytocalcite was successfully densified without carbon loss. Barytocalcite pellets of 30 mm diameter with a relative density of 92% and a carbon content of 7.78 ± 0.28 wt.% were obtained. The study highlighted the role of sintering pressure in carbon dioxide volatilization.

BCaH3NiOioP2, monoclinic, C12/cl (no. 15), a = 10.2515(9) Ä, b = 8.3364(5) A, c = 9.175(1) Ä, β = 116.34(4), V = 702.7 Ä, Ζ = 4, R&(F) = 0.027, wRittff) = 0.077, Τ = 295 Κ. Source of material CaNi[BP207(0H)3] was synthesized under mild hydrothermal conditions during the investigation of the system CaO-NiOB2O3-P2O5-H2O. The reaction was carried out with a mixture of 0.2480 g Ca(OH>2 (Aldrich, 95 %), 0.2500 g NiO (Alfa Aesar, 99 %), 0.4606 g B2O3 (Alfa Aesar, 99.98 %) and 2.3153 g H3PO4 (Merck, 85 %) in the molar ratio Ca:Ni:B:P = 1:1:4:6. The mixture was filled in a 10 ml Teflon-lined autoclave. The degree of filling was about 30 %. The autoclave was placed in the oven with a subsequent heating at 443 Κ for 8 days. The product was washed with water and dried at 333 Κ in air. The greenish crystals obtained are up to 0.1 mm in length. The chemical composition was confirmed by chemical analysis. Discussion In recent years considerable interest has been devoted to the synthesis and structural characterization of open framework materials with the aim of applications in ion exchangers, molecular sieves and catalysts [1]. Numerous open framework borophosphates have been synthesized with a prominent structural variety [2]. Focusing on hydrated nickel borophosphates only two compounds are known so far: NaNi(H20)2[BP208]H20 [3] and Niij;Mgi.5[B3P30i2(0H)6](H20)6 [4]. Our investigation on borophosphate systems with nickel and alkaline earth metals (Ca, Sr, Ba) led to two new borophosphates CaNi[BP2<>7(C>H)3] and Caa5Ni(H20)2[BP208] * H20 [5]. The crystal structure of the title compound is an isotype of the NaFe [6], Na-Al [7], Na-Ga [8], Na-In [9], K-Ga [10], and Na-V [11] analogues. The anionic partial structure (oligomeric borophosphate unit) contains unbranched triple tetrahedral anions [ΒΡςΟΧΟΗ^]-, built up by a dihydrogen borate tetrahedron [B02(0H>2] sharing common corners with two hydrogen phosphate tetrahedra [PCbiOHo.s)]. The NiC>4(OH)2 octahedra shares common O-corners with hydrogen phosphate and common 0(OH)-corners with hydrogen borate groups from the oligomeric unit [BP2Ot(OH)3]". The condensation of oligomers with Ni octahedra results in a three-dimensional framework which contains elliptical channels running along [001]. The cross section of the channels is defined by eight-membered rings formed by four nickel octahedra, two hydrogen phosphate and two dihydrogen borate groups. Ca ions are distributed within the channels. The Ni—Ο bond distances range from 2.02 Ä 2.09 Ä, whereas the bond distances Ni—OH are increased to 2.44 Ä. The bond distances Ρ—Ο and Β—Ο in the oligomeric borophosphate groups are similar to those in related borophosphates [6-11]. Table 1. Data collection and handling. Crystal: green prism, size 0.12 χ 0.11 χ 0.05 mm Wavelength: Mo Ka radiation (0.71073 Ä) P· 39.92 cm" 1 Diffractometer, scan mode: Rigaku AFC-7, φ/ω 20OUX· 67.42° N(hkl) measured, Â (AW)unique: 4130,1176 Criterion for /obs, N(hkl)gi: /ο* >2^/0 ,^ ,1111 N(param)tcünci· 76 Programs: SHELXS-97 [12], SHELXL-97 [13], DIAMOND [14] Table 2. Atomic coordinates and displacement parameters (in Ä). Atom Site χ y ζ Uiso * Correspondence author (e-mail: kniep@cpls.mpg.de) H(l) 8/ 0.505(5) 0.168(5) 0.094(5) 0.05(1) H(2) Ad Υ* V* Vi 0.4(1)

An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

Magnetic properties of the spin-3/2 Heisenberg system Cr2BP3O12 are investigated by magnetic susceptibility chi(T) measurements, electron spin resonance, neutron diffraction, and density functional theory (DFT) calculations, as well as classical and quantum Monte Carlo (MC) simulations. The broad maximum of chi(T) at 85K and the antiferromagnetic Weiss temperature of 139 K indicate low-dimensional magnetic behavior. Below TN = 28 K, Cr2BP3O12 is antiferromagnetically ordered with the k = 0 propagation vector and an ordered moment of 2.5 muB/Cr. DFT calculations, including DFT+U and hybrid functionals, yield a microscopic model of spin chains with alternating nearest-neighbor couplings J1 and J1' . The chains are coupled by two inequivalent interchain exchanges of similar strength (~1-2 K), but different sign (antiferromagnetic and ferromagnetic). The resulting spin lattice is quasi-one-dimensional and not frustrated. Quantum MC simulations show excellent agreement with the experimental data for the parameters J1 ~= 50 K and J1'/J1 ~= 0.5. Therefore, Cr2BP3O12 is close to the gapless critical point (J1'/J1 = 0.41) of the spin-3/2 bond-alternating Heisenberg chain. The applicability limits of the classical approximation are addressed by quantum and classical MC simulations. Implications for a wide range of low-dimensional S = 3/2 materials are discussed.

Magnetic properties of the spin-3/2 Heisenberg system Cr-2[BP3O12] are investigated by magnetic susceptibility chi(T) measurements, electron spin resonance, neutron diffraction, and density functional theory (DFT) calculations, as well as classical and quantum Monte Carlo (MC) simulations. The broad maximum of chi(T) at 85 K and the antiferromagnetic Weiss temperature of 139 K indicate low-dimensional magnetic behavior. Below T-N = 28 K, Cr-2[BP3O12] is antiferromagnetically ordered with the k = 0 propagation vector and an ordered moment of 2.5 mu(B)/Cr. DFT calculations, including DFT + U and hybrid functionals, yield a microscopic model of spin chains with alternating nearest-neighbor couplings J(1) and J'(1). The chains are coupled by two nonequivalent interchain exchanges of similar strength (similar to 1-2 K), but different sign (antiferromagnetic and ferromagnetic). The resulting spin lattice is quasi-one-dimensional and not frustrated. Quantum MC simulations show excellent agreement with the experimental data for the parameters J(1) similar or equal to 50 K and J'(1)/J(1) similar or equal to 0.5. Therefore, Cr-2[BP3O12] is close to the gapless critical point (J'(1)/J(1) = 0.41) of the spin-3/2 bond-alternating Heisenberg chain. The applicability limits of the classical approximation are addressed by quantum and classical MC simulations. Implications for a wide range of low-dimensional S = 3/2 materials are discussed. DOI: 10.1103/PhysRevB.87.064417

Two atomic arrangements were found near the equiatomic composition in the strontium-lithium-arsenic system. Orthorhombic o-SrLiAs was synthesized by reaction of elemental components at 950 °C, followed by annealing at 800 °C and subsequent quenching in water. The hexagonal modification h-SrLi(1-x)As was obtained from annealing of o-SrLiAs at 550 °C in dynamic vacuum. The structures of both phases were determined by single-crystal X-ray diffraction: o-SrLiAs, structure type TiNiSi, space group Pnma, Pearson symbol oP12, a = 7.6458(2) Å, b = 4.5158(1) Å, c = 8.0403(3) Å, V = 277.61(2) Å(3), R(F) = 0.028 for 558 reflections; h-SrLi(1-x)As, structure type ZrBeSi, space group P6(3)/mmc, Pearson symbol hP6, a = 4.49277(9) Å, c = 8.0970(3) Å, V = 141.54(1) Å(3), RF = 0.026 for 113 reflections. The analysis of the electron density within the framework of the quantum theory of atoms in molecules revealed a charge transfer according to the Sr(1.3+)Li(0.8+)As(2.1-), in agreement with the electronegativities of the individual elements. The electron localizability indicator distribution indicated the formation of a 3D anionic framework [LiAs] in o-SrLiAs and a rather 2D anionic framework [LiAs] in h-SrLi(1-x)As. Magnetic susceptibility measurements point to a diamagnetic character of both phases, which verifies the calculated electronic density of states.

Phase and structural behaviour in the NdAlO 3 -EuAlO 3 system has been studied in a whole concentration range. Depending on x two kinds of solid solutions Nd 1−x Eu x AlO 3 one with rhombohedral (x ≤ 0.15) and one with orthorhombic (x ≥ 0.25) symmetry exist at room temperature. A morphotropic phase transition occurs at x ≈ 0.20, where the co-existence of both phases was observed. First-order structural phase transition Pbnm↔R 3 c has been detected in Nd 0.6 Eu 0.4 AlO 3 at 627 K both from in situ high-temperature X-ray synchrotron powder diffraction and thermal analysis data.

In order to study the phase and structural behaviour in the La(Pr)AlO 3 -TbAlO 3 pseudo-binary systems series of La(Pr) 1-x Tb x AlO 3 samples with x in the range of 0.1 -0.9 were prepared from the oxides La 2 O 3 , Pr 6 O 11 , Tb 4 O 7 and Al 2 O 3 by a combination of solid state reaction and arc melting in Ar atmosphere.The crystal structures and of the solid solutions La(Pr) 1-x Tb x AlO 3 and their thermal behaviour in a wide temperature range of 12-1173 K have been investigated by using high-resolution powder diffraction applying synchrotron radiation (beamline B2, HASYLAB at DESY) and DTA/DSC methods.All crystallographic calculations (refinements of the lattice parameters as well as full profile structure refinements) were performed by means of the Windows version of the Crystal Structure Determination program package WinCSD.From the results of the XRD phase and crystal structural analysis it was established that two kinds of solid solutions with rhombohedral and orthorhombic structures exist at ambient temperature.A wide immiscibility gap exists between these two perovskite-type phases.All lattice parameters decrease monotonically with increasing Tb content in La(Pr) 1-x Tb x AlO 3 and a strong anisotropy in the lattice contraction is observed for the rhombohedral and orthorhombic phase.In agreement with Vegard's law an almost linear dependence is observed for the normalized cell volume.At elevated temperatures, continuous phase transitions from rhombohedral to cubic structures was observed in the La 1-x Tb x AlO 3 and Pr 1-x Tb x AlO 3 samples with x < 0.4 and x < 0.2 correspondinly.Onset of another type of phase transition was detected in the La 0.4 Tb 0.6 AlO 3 and La 0.5 Tb 0.5 AlO 3 .This phase transition was defined as a first-order transformation from the orthorhombic to a rhombohedral structure, similar to other pseudo-binary system based on LaAlO 3 [1].Low-temperature (LT) examination revealed a sequence of phase transformations in the Pr 1-x Tb x AlO 3 samples with x<0.3, whereas the solid solutions with x³0.4 remain orthorhombic below RT.DTA/DSC and synchrotron powder diffraction experiments revealed a sequence of LT phase transformations R-3c«Imma«C2/m phase transitions in the Pr 1-x Tb x AlO 3 specimens.Based on the results of in situ synchrotron powder diffraction examinations and DTA/DSC measurements as well as available literature data, the phase diagram of the pseudo-binary system LaAlO 3 -TbAlO 3 and PrAlO 3 -TbAlO 3 has been constructed.

Simultaneous constant-rate thermogravimetry–difference thermal analysis (TG–DTA) and thermogravimetry–mass spectrometry (TG–MS) of scandium hydrogenphosphite Sc2(HPIIIO3)3 (space group P63/m) were conducted under inert conditions in flowing argon up to 1300 °C. The first significant mass loss step detected between 700 °C and 800 °C is mainly caused by the release of hydrogen resulting in the formation of optical transparent, red nano crystalline agglomerates. Further heating leads to disproportionation into phosphorus vapor and phosphates, namely ScPVO4 (space group I41/amd) and Sc(PVO3)3 (space group Cc).

Zeitschrift für anorganische und allgemeine ChemieVolume 638, Issue 10 p. 1575-1575 Poster A New Ternary Intermetallic Compound with Low Aluminum Content in the Al-Mg-Zn System Altangerel Amarsanaa, Altangerel Amarsanaa Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorRico Berthold, Rico Berthold Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorUlrich Burkhardt, Ulrich Burkhardt Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorWilder Carrillo-Cabrera, Wilder Carrillo-Cabrera Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorStefan Hoffmann, Stefan Hoffmann Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorPD. Dr. Guido Kreiner, Corresponding Author PD. Dr. Guido Kreiner kreiner@cpfs.mpg.de Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanyMax-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorYurii Prots, Yurii Prots Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this author Altangerel Amarsanaa, Altangerel Amarsanaa Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorRico Berthold, Rico Berthold Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorUlrich Burkhardt, Ulrich Burkhardt Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorWilder Carrillo-Cabrera, Wilder Carrillo-Cabrera Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorStefan Hoffmann, Stefan Hoffmann Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorPD. Dr. Guido Kreiner, Corresponding Author PD. Dr. Guido Kreiner kreiner@cpfs.mpg.de Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanyMax-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this authorYurii Prots, Yurii Prots Max-Planck-Institut für Chemische Physik fester Stoffe Nöthnitzer Str. 40, 01187 Dresden, GermanySearch for more papers by this author First published: 22 August 2012 https://doi.org/10.1002/zaac.201204018Read the full textAboutPDF ToolsRequest permissionExport citationAdd to favoritesTrack citation ShareShare Give accessShare full text accessShare full-text accessPlease review our Terms and Conditions of Use and check box below to share full-text version of article.I have read and accept the Wiley Online Library Terms and Conditions of UseShareable LinkUse the link below to share a full-text version of this article with your friends and colleagues. Learn more.Copy URL Share a linkShare onFacebookTwitterLinked InRedditWechat No abstract is available for this article. Volume638, Issue10August 2012Pages 1575-1575 RelatedInformation

A new copper(II) oxide phosphate chloride, NaCuII[((Cu3O)-O-II)(PO4)(2)Cl], has been synthesized by flux synthesis. Single-crystal X-ray diffraction data show that the title compound crystallizes in the monoclinic system, space group P2(1)/c (No. 14), with lattice parameters a=8.392(2) angstrom, b=6.3960(10) angstrom, c=16.670(2)angstrom, beta=109.470(10), V=843.6(3) angstrom(3), Z=4. The crystal structure is characterized by a complex chain of copper-centered polyhedra running along [0 1 0] which are connected by phosphate tetrahedra. The resulting three-dimensional polyhedra framework exhibits channels filled by additional copper and sodium atoms. Field and temperature dependent measurements of the specific heat and the magnetic susceptibility reveal low-dimensional magnetic behavior. The compound starts to decompose at 700 K under release of oxygen and evaporation of (CuCl)-Cl-1 as shown by simultaneous thermogravimetry and mass spectrometry. (C) 2012 Elsevier Inc. All rights reserved.

Phase and structural behaviour in the (1-x)NdAlO3-xGdAlO(3) system in a whole concentration range has been studied by means of in situ high-resolution X-ray synchrotron powder diffraction technique and differential thermal analysis. Two kinds of solid solutions Nd1-xGdxAlO3 have been found at room temperature: one with rhombohedral (x < 0.15) and one with orthorhombic (x >= 0.20) symmetry. A morphotropic phase transition occurs at x:approximate to 0.15, where the co-existence of both phases was observed. Peculiarity of the orthorhombic solid solution is the lattice parameter crossover at the compositions with x=0.33, 0.49 and 0.62. First-order structural transition Pbnm <-> R<(3)over bar>c has been detected both from in situ powder diffraction and thermal analysis data. Continuous phase transformation R (3) over barc <-> Pm (3) over barm above 2140 K has been predicted for Nd-rich sample Nd0.85Gd0.15AlO3 from the extrapolation of high-temperature behaviour of the lattice parameter ratio of the rhombohedral phase. Based on the experimental data, the phase diagram of the pseudo-binary system NdAlO3-GdAlO3 has been constructed. (C) 2012 Elsevier Inc. All rights reserved.

AbstractThe new title compound is synthesized from a mixture of NH4H2PO4, NaCl, and CuCl2 (alumina crucible, 727 K, 2 d) and characterized by single crystal XRD and magnetic measurements.

The reinvestigation of the binary system Ba-Ni revealed the existence of Ba2Ni3 in the temperature range 450 degrees C-800 degrees C. Single crystals were grown at 700 degrees C in the presence of excess barium, followed by separation from the melt by use of the high-temperature centrifugation aided filtration technique, HTCAF. At ambient temperature Ba2Ni3 is in a metastable state which slowly transforms to the elements (side-phases of the binary system). The extreme softness and the mechanical instability of the hygroscopic Ba2Ni3 particles prevented a single crystal structure determination. The crystal structure was solved from X-ray powder diffraction data (P (3) over bar m1 (No. 164), a = 419.97(2) pm, c = 913.32(3) pm) and revealed Ba2Ni3 to be an isotype of Sr2Ni3 which was reported only recently.

Two isotypic layered rare-earth borate phosphates, K3Ln[OB(OH)2]2[HOPO3]2 (Ln=Yb, Lu), were synthesized hydrothermally and the crystal structures were determined by single-crystal X-ray diffraction (R3̄, Z=3, Yb: a=5.6809(2) Å, c=36.594(5) Å, V=1022.8(2) Å3, Lu: a=5.6668(2) Å, c=36.692(2) Å, V=1020.4(1) Å3). The crystal structure can be described in terms of stacking of Glaserite-type slabs consisting of LnO6 octahedra interlinked by phosphate tetrahedra and additional layers of [OB(OH)2]– separated by K+ ions. Field and temperature dependent measurements of the magnetic susceptibility of the Yb-compound revealed Curie–Weiss paramagnetic behavior above 120 K (μeff=4.7μB). Magnetic ordering was not observed down to 1.8K.

In the course of our current research on quaternary phases in the systems Sr-Ni-C-N, we are also interested in binary phases of the system Sr Ni, in order to use them starting material for reactions. The binary system Sr Ni was first investigated in 1966. According to this study, SrNi is the only intermediate phase. Our recent investigation of the same system (Figure 1) did not confirm the existence of

The thermal decomposition products of ionic liquids based on n-dodecyltrimethylammonium chloride (DTAC) were used for the preparation of the metastable allotrope Ge(cF136) by oxidation of Na12Ge17 in gas-solid reactions. This method of preparation provides a promising low-temperature route for the synthesis of intermetallic phases and elemental modifications. In order to explore the reaction mechanism, we investigated the thermal decomposition of DTAC as well as of the ionic liquids DTAC/MgCl2 and DTAC/AlCl3 by in-situ mass spectrometry and by powder X-ray diffraction. The results have revealed HCl, CH3Cl and 1-chlorododecane to act as oxidizing agents in the gas-solid redox reactions.