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Arndt Simon

Publications and source records attributed to Arndt Simon.

At least 19 recordsLinked to original sources
PubMed2006

Li80Ba39N9: the first Li/Ba subnitride.

The crystal structure of Li80Ba39N9, a new representative of alkali-alkaline-earth metal subnitrides prepared from the metals and barium azide, was investigated based on single-crystal X-ray diffraction data. The compound has a novel crystal structure with a tetragonal unit cell, space group I(-)42m, a = 16.0763(8) A, c = 32.267(2) A, Z = 2, and V = 8330.0(8) A3. The structure can be described in terms of subnitride clusters with internal ionic bonding and metallic bonding in the rest of the space. The compound contains a new cluster Li12Ba5N6 and polytetrahedral Li clusters based on centered Li13 icosahedra, which are typical for Li-rich intermetallic compounds.

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PubMed2006

La2TeI2: a new layered telluride iodide with unusual electrical properties.

A new layered metal-rich telluride halide, La2TeI2, has been synthesized by heating stoichiometric mixtures of LaI3, La, and Te under argon at 900 degrees C, and its structure has been refined from X-ray powder diffraction data. The compound crystallizes in the 3R-Lu2CCl2 structure type (rhombohedral space group R(-)3m with a = 4.5074(4) A, c = 32.528(2) A, and Z = 3). The crystal structure is composed of infinite layers of edge-sharing, Te-centered metal atom octahedra and iodine atoms separating these layers to form three close-packed I-Ln-Te-Ln-I slabs within the unit cell. The title compound is metallic at room temperature and exhibits an anomaly in the resistivity around 140 K which is closely related to changes in the a lattice parameter with temperature. The chemical bonding and metallic properties of La2TeI2 can be plausibly understood in terms of an ionic description (Ln3+)2Te2-(I-)2(e)2 where two electrons are delocalized in the La 5d conduction band.

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PubMed2006

KCaEr2CuS5: a new pentanary rare-earth layered chalcogenide without substitutional disorder.

A new pentanary rare-earth chalcogenide without substitutional disorder, KCaEr2CuS5, was obtained from reaction of the Er-Ca-Cu-S precursor with KBr flux by either a two-step flux method or a direct reaction of the mixture of the binary components (1Cu2S:2Er2S3:3CaS) with excess KBr as flux. KCaEr2CuS5 crystallizes in the orthorhombic space group Cmcm (No. 63) with a = 3.9327(5) A, b = 13.410(2) A, c = 17.042(2) A, V = 898.8(3) A(3), Z = 4, R = 0.0632, and Rw = 0.0627. The KCaEr2CuS5 structure consists of four different building units: ErS6 octahedra, CaS6 octahedra, CuS4 tetrahedra, and KS6 trigonal prisms; it is characterized by [Er2CuS5]3- layers that are formed by the interconnection of double ErS6 octahedral chains with CuS4 tetrahedral chains in the a-c plane. K+ and Ca2+ cations are located in the cavities defined by S2- anions between the [Er2CuS5]3- layers. KCaEr2CuS5 is a semiconductor with an estimated band gap of 2.4 eV and shows a Curie-Weiss paramagnetic behavior in the 5-300 K range.

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PubMed2006

Crystal structure, physical properties and HRTEM investigation of the new oxonitridosilicate EuSi2O2N2.

The new layered oxonitridosilicate EuSi(2)O(2)N(2) has been synthesized in a radio-frequency furnace at temperatures of about 1400 degrees C starting from europium(III) oxide (Eu(2)O(3)) and silicon diimide (Si(NH)(2)). The structure of the yellow material has been determined by single-crystal X-ray diffraction analysis (space group P1 (no. 1), a=709.5(1), b=724.6(1), c=725.6(1) pm, alpha=88.69(2), beta=84.77(2), gamma=75.84(2) degrees ,V=360.19(9)x10(6) pm(3), Z=4, R1=0.0631, 4551 independent reflections, 175 parameters). Its anionic Si(2)O(2)N(2) (2-) layers consist of corner-sharing SiON(3) tetrahedra with threefold connecting nitrogen and terminal oxygen atoms. High-resolution transmission electron micrographs indicate both ordered and disordered crystallites as well as twinning. Magnetic susceptibility measurements of EuSi(2)O(2)N(2) exhibit Curie-Weiss behavior above 20 K with an effective magnetic moment of 7.80(5) mu(B) Eu(-1), indicating divalent europium. Antiferromagnetic ordering is detected at 4.5(2) K. EuSi(2)O(2)N(2) shows a field-induced transition with a critical field of 0.50(5) T. The four crystallographically different europium sites cannot be distinguished by (151)Eu Mössbauer spectroscopy. The room-temperature spectrum is fitted by one signal at an isomer shift of delta=-12.3(1) mm s(-1) subject to quadrupole splitting of DeltaE(Q)=-2.3(1) mm s(-1) and an asymmetry parameter of 0.46(3). Luminescence measurements show a narrow emission band with regard to the four crystallographic europium sites with an emission maximum at lambda=575 nm.

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PubMed2006

Synthesis and properties of the first Möbius annulenes.

Heilbronner in 1964 predicted that annulenes with ".. a planar perimeter of N=4r AO's, which would yield an open shell configuration when occupied by 4r electrons, can be twisted into a closed shell Möbius strip perimeter without loss in pi electron energy". We have been able to synthesize the first [4n]annulene with such a Möbius topology and now present further Möbius isomers and the details of their preparation as stable compounds. To address the question whether the twist in the pi system has an effect on the properties we systematically investigate energy, geometry and magnetic parameters of a large number isomers of [16]annulenes. The Möbius twisted annulenes are consistently more aromatic than the non-twisted isomers. This is true for the parent as well as our benzoannelated systems. Our results are in contrast to those published recently by C. Castro, W. L. Karney, P. von R. Schleyer et al.

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PubMed2006

New synthesis route to and physical properties of lanthanum monoiodide.

A fast procedure to produce LaI by reduction of LaI2 or LaI3 in a Na melt under argon at 550 degrees C is given. The structural studies performed by means of powder X-ray diffraction as well as transmission electron microscopy are consistent with previous single-crystal results. Measurements of the electrical resistance on polycrystalline samples reveal metallic behavior for LaI in the range 10-300 K. Upon cooling, a small maximum in the resistivity has been observed at 67 K. This anomaly disappears upon heating a sample, however, yielding a hysteresis in rho(T) above 70 K. From the Pauli susceptibility, an electron density of states at the Fermi level of about 0.3 eV(-1).formula unit(-1) has been estimated, as compared with a value of 1.0 eV(-1).formula unit(-1) derived from ab initio LMTO band structure calculations.

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PubMed2005

V4S9Br4: a novel high-spin vanadium cluster thiobromide with square-planar metal core.

The novel vanadium thiobromide, V4S9Br4, with a square-planar metal cluster core was synthesized and characterized by single-crystal X-ray diffraction, measurements of magnetic properties and the heat capacity, and DFT calculations of the electronic structure. At the room temperature, the compound displays paramagnetic properties with an independent spin on each V atom and with a weak exchange constant (J approximately 10 cm(-1)). The paramagnetic state is transformed into a low-spin state (AF-type ordering) at low temperatures. This change is accompanied by a heat-capacity anomaly. The observed magnetic and heat-capacity anomalies can be explained by the thermal excitation of electrons on the closely spaced molecular energy levels in the presence of the Jahn-Teller effect.

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PubMed2005

Ca(1)(-)(x)Na(2)(x)Al(2)B(2)O(7): a structure with tunable density of Na(+) vacancies.

A series of samples with the composition Ca(1)(-)(x)Na(2)(x)Al(2)B(2)O(7) (0 < x < or = 1) was investigated and a hexagonal structure with unusually large range of homogeneity (at least from x = 0.01 to 0.95) was revealed. The hexagonal phase consists of [Al(2)B(2)O(7)](infinity)(2)(-) lamellae stacked along the c axis, as in CaAl(2)B(2)O(7) and Na(2)Al(2)B(2)O(7). Nevertheless, the configuration and stacking sequence of the [Al(2)B(2)O(7)](infinity)(2)(-) lamellae are different in these three structures. In the hexagonal structure of Ca(1)(-)(x)()Na(2)(x)()Al(2)B(2)O(7), Ca and half Na cations (Na1) statistically occupy the same crystallographic site which is located between the [Al(2)B(2)O(7)](infinity)(2)(-) lamellae, the other half Na cations (Na2) distribute in the planes bisecting the [Al(2)B(2)O(7)](infinity)(2)(-) lamellae. Depending on the composition, the site occupation factor of Na2 site can vary in the same range as x, leading to a tunable density of Na(+) vacancies in the structure. The AlO(4) tetrahedra and BO(3) triangles in the structure tilt in appropriate ways to improve the bond valence sum of Na2 cations which are not sufficiently bonded to the anions.

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PubMed2005

La9Sb16Br3 and Ce9Sb16Cl3: stars and stripes in rare earth halide and intermetallic compounds.

The title compounds were synthesized from Ln, LnX(3) (Ln = La, Ce; X = Cl, Br), and Sb under an Ar atmosphere at 950 degrees C. They crystallize in the space group P6(3)/m (No. 176) with lattice constants a = 21.232(5) and 20.862(2) Angstroms and c = 4.323(2) and 4.2728(7) Angstroms for La(9)Sb(16)Br(3) and Ce(9)Sb(16)Cl(3), respectively. The solids are the most metal-rich members in the reduced rare earth metal halide family and contain partial structures which are characteristic of reduced halides and intermetallic phases. These are the [Ln(6)X(6)](infinity) hexagon stars, Sb-centered [Ln(3)Sb](infinity) trigonal prismatic columns, and stripes of Sb square meshes. Computational analysis indicates that their electronic structure is valence-precise in the reduced halide part, but electron-deficient in the intermetallic part. Susceptibility and resistivity measurements reveal the metallic nature of the compounds.

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PubMed2003

Ce10Cl4Ga5 and Ln3ClGa4 (Ln = La, Ce): reduced halides or oxidized intermetallics?

The compounds Ce(10)Cl(4)Ga(5) and Ln(3)ClGa(4) (Ln = La, Ce) were synthesized from stoichiometric mixtures of Ln, LnCl(3), and Ga under Ar atmosphere in sealed Ta ampules at 910-1020 degrees C for 25-26 days. Ce(10)Cl(4)Ga(5) is isostructural to La(10)Cl(4)Ga(5) (space group I4/mcm, No. 140) with lattice constants a = 7.9546(11) A, c = 31.793(6) A. Ln(3)ClGa(4) represents a new structural type, also in the space group I4/mcm, with a = 8.1955(8) and 8.1123(11) A, c = 11.363(2) and 11.229(2) A, respectively, for Ln = La and Ce. Ce(10)Cl(4)Ga(5) features building blocks of Ga-centered Ce(6) trigonal prisms and distinctive two-dimensional intermetallic CuAl(2) and U(3)Si(2) type nets. Its electronic structure falls within the realm of reduced rare-earth halides. Ln(3)ClGa(4) also contains the intermetallic CuAl(2) type nets, but the interstitials are inverted: The building blocks are Cl-centered Ln(6) octahedra. Its electronic structure is characterized by strong peripheral Ln-Ga bonding stabilizing the Ln(6)Cl octahedron which normally would have its Ln-Ln antibonding orbitals filled with electrons from interstitials beyond chalcogen. Magnetic susceptibility and conductivity measurements confirm the metallic nature of all three compounds.

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PubMed2002

Chemical bonding variations and electron-phonon interactions.

A new functional, Psib(Phi), of an electronic state in solids based on the bonding indicator B(tau,tau') in terms of Mulliken's electron partitioning approach has been introduced. Using Psib(Phi), the bonding variations of an electronic state caused by electron-phonon coupling can be studied. With this proposed approach, the differences between the "flat band" states for Hg in coupling to the phonons and the peaklike structure of electron-phonon coupling constants in the q space are well explained.

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PubMed2002

Twinning and intergrowth of rare earth boride carbides.

Twins and intergrown crystals of tetragonal rare earth boride carbides, especially those with the La(5)B(2)C(6) structure type, have been investigated by high-resolution electron microscopy and X-ray diffraction. The structure of the twin interface has been determined. It provides an explanation for coherently intergrown domains of different structure. The Sc(3)C(4) structure type is remarkable because it is frequently intergrown with La(5)B(2)C(6)-type phases. It provides, for instance, a model for the intergrowth of other types, e.g. Gd(4)B(3)C(4) and Gd(5)B(2)C(5). The presence of metal-atom square nets in different orientations in the structures accounts for a number of intergrowth phenomena. The possibilities and limitations of X-ray structure determinations are discussed with respect to actual examples.

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