Kubanartige Molybdän-Halogen-Schwefel-Clusterdithiophosphinate / Cubane Type Molybdenum-Halogen-Sulfur Clusterdithiophosphinates

1991 ◽  
Vol 46 (11) ◽  
pp. 1525-1531 ◽  
Author(s):  
Georg Borgs ◽  
Helmut Keck ◽  
Wilhelm Kuchen ◽  
Dietrich Mootz ◽  
René Wiskemann ◽  
...  
Keyword(s):  
Van Der Waals ◽  
Alkyl Halides ◽  
Type Structure ◽  
Cluster Core ◽  
Covalent Character ◽  
Space Group ◽  
Spectroscopic Investigations ◽  
Orthorhombic Crystals ◽  
Van Der Waals Radii ◽  
Tetraalkylammonium Halides

Diamagnetic clusters [Mo3X-μ-(S2)3-μ3(S)(R2PS2)3] 2-4 (2: X = Cl; 3: X = Br; 4: X = I; 2-4: a: R = Et; b: R = Pr; c: R = Bu) are conveniently obtained by reaction of [Mo3S7(R2PS2)3]+(R2PS2)- 1 either with alkyl halides RX or with tetraalkylammonium halides R4NX. Between halogen X and one of the S atoms of each disulfido bridge there exist bonds which seem to be mainly of covalent character. Thus X is incorporated into the cluster core leading to a cubane type structure. [Mo3ClS7(Et2PS2)3] forms orthorhombic crystals with space group Pnma, Z = 4, a = 1931.9(7), b = 1551.2(6), c = 1286.5(4) pm. Isostructural substructures of 3b, 4a and 4b (space group P21) were also studied. All these cluster molecules reveal similar core geometries with distances S—Cl 239.4(4), S—Br 305(1) and S—I 322.5(3) pm much less than the sum of the van der Waals radii. The results of structural and spectroscopic investigations are discussed.

scholarly journals Tris[N,N-bis(3,5-di-tert-butylbenzyl)dithiocarbamato-κ2 S,S′]-μ3-sulfido-tris-μ2-disulfido-triangulo-trimolybdenum(IV) iodide

IUCrData ◽  
2020 ◽  
Vol 5 (7) ◽  
Author(s):  
Yueli Chen ◽  
Bo Wang ◽  
Patricia Fontenot ◽  
James P. Donahue
Keyword(s):  
Title Compound ◽  
Hydrophobic Interactions ◽  
Van Der Waals ◽  
Rotational Axis ◽  
Space Group ◽  
Packing Arrangement ◽  
Axis Length ◽  
Van Der Waals Radii ◽  
Close Contacts

The title compound, [Mo3(C31H46NS2)3S7]I, crystallizes on a threefold rotational axis in P31c (space group No. 159). The [Mo3S7(S2CN(CH2C6H3-3,5- t Bu2)2)3]+ cations are arrayed in sheets in the ab plane with interligand hydrophobic interactions between tert-butyl groups guiding the packing arrangement. These cations form stacks parallel to the c axis with a separating distance of 10.9815 (6) Å (the c axis length) between the Mo3 centroids. On the underside of the cluster, opposite the μ3-S2− ligand, the iodide counteranion forms close contacts of 3.166 (2) Å with the sulfur atoms of the μ2-S2 2− ligands. These contacts are less than the sum of the van der Waals radii of the atoms (1.8 and 2.1 Å for S and I, respectively), thus indicating an appreciable degree of covalency to the [Mo3S7(S2CN(CH2C6H3-3,5- t Bu2)2)3]+...I− interactions.

scholarly journals Multianvil High-Pressure/High-Temperature Synthesis and Characterization of multiferroic HP-Co3TeO6

2021 ◽  
Author(s):  
Gunter Heymann ◽  
Elisabeth Selb ◽  
Toni Buttlar ◽  
Oliver Janka ◽  
Martina Tribus ◽  
...  
Keyword(s):  
High Pressure ◽  
High Temperature ◽  
Type Structure ◽  
Synthesis And Characterization ◽  
Temperature Synthesis ◽  
Space Group ◽  
Crystal System ◽  
High Temperature Synthesis ◽  
High Pressure High Temperature

By high-pressure/high-temperature multianvil synthesis a new high-pressure (HP) phase of Co3TeO6 was obtained. The compound crystallizes in the acentric trigonal crystal system of the Ni3TeO6-type structure with space group R3...

scholarly journals New crystal structures of alkali metal tetrakis(pentafluorophenyl)borates

2020 ◽  
Vol 43 (1) ◽  
pp. 99-101
Author(s):  
Daniel Duvinage ◽  
Artem Schröder ◽  
Enno Lork ◽  
Jens Beckmann
Keyword(s):  
Alkali Metal ◽  
Crystal Structures ◽  
Van Der Waals ◽  
Van Der Waals Radii

AbstractThe crystal structures of the salts [Li(1,2-F2C6H4)] [B(C6F5)4] (1) and Cs[B(C6F5)4] (2) comprise six Li···F contacts (1.965(3) − 2.312(3) Å) and twelve Cs···F contacts (3.0312(1) − 3.7397(2) Å), respectively, which are significantly shorter than the sum of van der Waals radii (3.29 and 4.90 Å).

scholarly journals Struktur- und Phasenübergangsuntersuchungen an β-Li2ZnGe/ Structure and Phase Transition Investigations on β-Li2ZnGe

1981 ◽  
Vol 36 (8) ◽  
pp. 917-921 ◽  
Author(s):  
Hans-Otto Cullmann ◽  
Heinz-Walter Hinterkeuser ◽  
Hans-Uwe Schuster
Keyword(s):  
Phase Transition ◽  
Thermal Analysis ◽  
Differential Thermal Analysis ◽  
Single Crystal ◽  
Ternary Compound ◽  
Type Structure ◽  
Crystal Data ◽  
Space Group ◽  
Cell Parameters ◽  
Structure Space

Abstract The ternary compound β-Li2ZnGe was prepared and its structure determined from powder and single crystal data. The compound crystallizes in a modified Na3As type structure, space group Ṗ̇̇̇̇̇̇̇̇̇̇̇̇̇̇3̄m 1 - D33d.The cell parameters are: a = 432.6 pm, c = 1647.0 pm, c/a= 3.83.A phase transition between a-and β-Li2ZnGe was found and the reaction of the elements lithium, zinc and germanium to a-Li2ZnGe was followed by differential thermal analysis. The temperatures and the enthalpies of transition and fusion were determined.

scholarly journals CRYSTAL STRUCTURE OF THE NEW SILICIDE Lu3Ni11.74(2)Si4

2020 ◽  
Vol 86 (5) ◽  
pp. 3-12
Author(s):  
Bohdana Belan ◽  
Mykola Manyako ◽  
Mariya Dzevenko ◽  
Dorota Kowalska ◽  
Roman Gladyshevskii
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Type Structure ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Arc Melting ◽  
Pearson Symbol ◽  
Ternary Silicide

The new ternary silicide Lu3Ni11.74(2)Si4 was synthesized from the elements by arc-melting and its crystal structure was determined by the single-crystal X-ray diffraction. The compound crystallizes in the Sc3Ni11Ge4-type: Pearson symbol hP37.2, space group P63/mmc (No. 194), a = 8.0985(16), c = 8.550(2) Å, Z = 2; R = 0.0244, wR = 0.0430 for 244 reflections. The silicide Lu3Ni11.74(2)Si4 is new member of the EuMg5.2-type structure family.

scholarly journals Crystal structure of 3-bromomethyl-2-chloro-6-(dibromomethyl)quinoline

2015 ◽  
Vol 71 (5) ◽  
pp. o354-o355
Author(s):  
Kasirajan Gayathri ◽  
Palathurai S. Mohan ◽  
Judith A. K. Howard ◽  
Hazel A. Sparkes
Keyword(s):  
Crystal Structure ◽  
Title Compound ◽  
Van Der Waals ◽  
Ring System ◽  
Quinoline Ring ◽  
Π Interactions ◽  
Compound C ◽  
Van Der Waals Radii

In the title compound, C11H7Br3ClN, the quinoline ring system is approximately planar (r.m.s. = 0.011 Å). In the crystal, molecules are linked by C—H...Br interactions forming chains along [10-1]. The chains are linked by C—H...π and π–π interactions involving inversion-related pyridine rings [intercentroid distance = 3.608 (4) Å], forming sheets parallel to (10-1). Within the sheets, there are two significant short interactions involving a Br...Cl contact of 3.4904 (18) Å and a Br...N contact of 3.187 (6) Å, both of which are significantly shorter than the sum of their van der Waals radii.

The solid solution TbNiIn1−x Ga x

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Myroslava Horiacha ◽  
Galyna Nychyporuk ◽  
Rainer Pöttgen ◽  
Vasyl Zaremba
Keyword(s):  
Solid Solution ◽  
Unit Cell ◽  
Type Structure ◽  
X Ray Diffraction ◽  
Unit Cell Parameters ◽  
Space Group ◽  
X Ray ◽  
Cell Parameters ◽  
Structure Space ◽  
Arc Melting

Abstract Phase formation in the solid solution TbNiIn1−x Ga x at 873 K was investigated in the full concentration range by means of powder X-ray diffraction and EDX analysis. The samples were synthesized by arc-melting of the pure metals with subsequent annealing at 873 K for one month. The influence of the substitution of indium by gallium on the type of structure and solubility was studied. The solubility ranges have been determined and changes of the unit cell parameters were calculated on the basis of powder X-ray diffraction data: TbNiIn1–0.4Ga0–0.6 (ZrNiAl-type structure, space group P 6 ‾ 2 m $P‾{6}2m$ , a = 0.74461(8)–0.72711(17) and c = 0.37976(5)–0.37469(8) nm); TbNiIn0.2–0Ga0.8–1.0 (TiNiSi-type structure, space group Pnma, а = 0.68950(11)–0.68830(12), b = 0.43053(9)–0.42974(6), с = 0.74186(10)–0.73486(13) nm). The crystal structures of TbNiGa (TiNiSi type, Pnma, a = 0.69140(5), b = 0.43047(7), c = 0.73553(8) nm, wR2=0.0414, 525 F 2 values, 21 variables), TbNiIn0.83(1)Ga0.17(1) (ZrNiAl type, P 6 ‾ 2 m $P‾{6}2m$ , a = 0.74043(6), c = 0.37789(3) nm, wR2 = 0.0293, 322 F 2 values, 16 variables) and TbNiIn0.12(2)Ga0.88(2) (TiNiSi type, Pnma, a = 0.69124(6), b = 0.43134(9), c = 0.74232(11) nm, wR2 = 0.0495, 516 F 2 values, 21 variables) have been determined. The characteristics of the solid solutions and the variations of the unit cell parameters are briefly discussed.

Crystal structure of mechanochemically prepared Ag2FeGeS4

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Eva M. Heppke ◽  
Shamini Mahadevan ◽  
Thomas Bredow ◽  
Martin Lerch
Keyword(s):  
Density Functional ◽  
Type Structure ◽  
Rietveld Refinements ◽  
Space Group ◽  
X Ray ◽  
Structure Space ◽  
Solid State Route ◽  
Wyckoff Position ◽  
Structure Evaluation ◽  
Hybrid Density Functional

Abstract Ag2FeGeS4 was synthesized as a phase-pure and highly crystalline product by mechanochemical milling from the binary sulfides and iron metal, followed by annealing in H2S atmosphere. The structure evaluation was carried out using X-ray powder diffraction with subsequent Rietveld refinements. As Fe and Ge atoms are not distinguishable using conventional X-ray methods, the chalcopyrite-type structure (space group I 4 ‾ 2 d $I‾{4}2d$ ), exhibiting a statistical distribution of Fe and Ge on Wyckoff position 4b, was considered. However, quantum-chemical calculations at hybrid density-functional level indicate that mechanochemically prepared Ag2FeGeS4 crystallizes in the kesterite-type structure (space group I 4 ‾ $I‾{4}$ ) where the cations are arranged in an ordered way. Ag2FeGeS4 is a further example of a mechanochemically prepared compound differing structurally from the commonly known polymorph exhibiting the stannite type (solid-state route).

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