Different Structural Evolutions of inorganic perovskite CsGeI3

CrystEngComm ◽  
2021 ◽  
Author(s):  
Tian Luo ◽  
Yufan Xia ◽  
Jiawei Huang ◽  
Xi Huang ◽  
Zhenyuan Wu ◽  
...  
Keyword(s):  
Space Group ◽  
Inorganic Perovskite ◽  
Structure Space ◽  
Trigonal Structure

Distinguished from CsSnI3 perovskite systems, the most stable non-centrosymmetric trigonal structure (space group of R3m) of CsGeI3 perovskite system is found in our calculations. We systematically study the differences between...

scholarly journals Crystal Structures of New Ivermectin Pseudopolymorphs

Crystals ◽  
2021 ◽  
Vol 11 (2) ◽  
pp. 172
Author(s):  
Kirill Shubin ◽  
Agris Bērziņš ◽  
Sergey Belyakov
Keyword(s):  
Crystal Structure ◽  
Molecular Conformation ◽  
Methyl Tert Butyl Ether ◽  
Minor Role ◽  
Scanning Calorimetry ◽  
Orthorhombic Crystal ◽  
Monoclinic Crystal ◽  
Orthorhombic Crystal Structure ◽  
Space Group ◽  
Structure Space

New pseudopolymorphs of ivermectin (IVM), a potential anti-COVID-19 drug, were prepared. The crystal structure for three pseudopolymorphic crystalline forms of IVM has been determined using single-crystal X-ray crystallographic analysis. The molecular conformation of IVM in crystals has been compared with the conformation of isolated molecules modeled by DFT calculations. In a solvent with relatively small molecules (ethanol), IVM forms monoclinic crystal structure (space group I2), which contains two types of voids. When crystallized from solvents with larger molecules, like γ-valerolactone (GVL) and methyl tert-butyl ether (MTBE), IVM forms orthorhombic crystal structure (space group P212121). Calculations of the lattice energy indicate that interactions between IVM and solvents play a minor role; the main contribution to energy is made by the interactions between the molecules of IVM itself, which form a framework in the crystal structure. Interactions between IVM and molecules of solvents were evaluated using Hirshfeld surface analysis. Thermal analysis of the new pseudopolymorphs of IVM was performed by differential scanning calorimetry and thermogravimetric analysis.

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 (R)-Baclofen [(R)-4-amino-3-(4-chlorophenyl)butanoic acid]

2022 ◽  
Vol 78 (1) ◽  
Author(s):  
Feodor Belov ◽  
Alexander Villinger ◽  
Jan von Langermann
Keyword(s):  
Crystal Structure ◽  
Hydrogen Bonds ◽  
Single Crystal ◽  
Title Compound ◽  
Single Crystal Xrd ◽  
Butanoic Acid ◽  
Orthorhombic Crystal ◽  
Orthorhombic Crystal Structure ◽  
Space Group ◽  
Structure Space

This article provides the first single-crystal XRD-based structure of enantiopure (R)-baclofen (form C), C10H12ClNO2, without any co-crystallized substances. In the enantiopure title compound, the molecules arrange themselves in an orthorhombic crystal structure (space group P212121). In the crystal, strong hydrogen bonds and C—H ... Cl bonds interconnect the zwitterionic molecules.

X-ray powder diffraction data for ω and C2 phases of Al–Cu–Ir

2008 ◽  
Vol 23 (4) ◽  
pp. 356-359 ◽  
Author(s):  
B. Grushko ◽  
D. Pavlyuchkov
Keyword(s):  
Powder Diffraction ◽  
Diffraction Data ◽  
Tetragonal Structure ◽  
Powder Diffraction Data ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Structure Space ◽  
Cubic Structure

Ternary Al–Cu–Ir phases, isostructural to the Al–Cu–Rh ω and C2 phases, were found to be around the Al70Cu20Ir10 and Al60Cu15Ir25 compositions, respectively. Using powder X-ray diffraction, the former was found to have a tetragonal structure (space group P4/mnc) with a=6.4142(9) Å and c=14.842(4) Å, and the latter has a cubic structure (space group Fm3) with a=15.3928(6) Å.

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).

Ein tricyclisches Tetraboradisiladodecan aus Dimethyl-di-1-propinylsilan und Ethyldiboranen(6) / A Tricyclic Tetraboradisiladodecane from Dimethyl-di-1-propynylsilane and Ethyldiboranes(6)

1995 ◽  
Vol 50 (3) ◽  
pp. 439-447 ◽  
Author(s):  
Roland Köster ◽  
Günter Seidel ◽  
Roland Boese ◽  
Bernd Wrackmeyer
Keyword(s):  
Crystal Structure ◽  
Room Temperature ◽  
X Ray Diffraction ◽  
Space Group ◽  
X Ray ◽  
Structure Space ◽  
Thermal Elimination

The exhaustive hydroboration of the (C ≡ C )-groups in Me2Si(C ≡ CMe)2 (A ) by adding ethyldiboranes(6) at room temperature is presumed to lead initially to the formation of a mixture of the threo- and erythro-3,3,5,6-tetrakis(diethylboryl)-4,4-dimethyl-4-silaheptanes (1a , b). The threo-1a reacts further by borane catalysed intermolecular condensation to the substituted disilatetraboratricyclo[6.2.1.16.9]dodecane 2 with the formula , whose crystal structure [space group C2/c, a = 19.696(2), b = 10.371(1), c = 16.580(2) Å; β = 125.90(1)°; at 122 K] has been established by X -ray diffraction. In contrast, the erythro-1b undergoes intramolecular, thermal elimination of Et3B to give the 1,2-diethyl-2,4-bis(diethylboryl)- 3,3,5-trim ethyl-3-silaborolane (4). If A is added to an excess of undiluted B (“hydridebath”), then the two substituted diastereomers of the 1-carba-arachno-pentaboranes(10) (endo/exo-Et,SiH Me2) (3a, b), are formed preferentially as the result of an initial Si-C ≡-c le a v e d hydroboration.

Na6Pt8Ge8, eine ternäre intermetallische Phase mit tetraedrischen Platinclustern / Na6Pt8Ge8, a Ternary Intermetallie Phase with Tetrahedral Platinum Clusters

1979 ◽  
Vol 34 (6) ◽  
pp. 781-783 ◽  
Author(s):  
Werner Thronberens ◽  
Hans-Uwe Schuster
Keyword(s):  
Structural Elements ◽  
Space Group ◽  
Structure Space ◽  
Platinum Clusters ◽  
Cubic Structure

Abstract Na6Pt8Ge8 was prepared from the elements; it crystallizes in a cubic structure, space group I4̄3m, a= 761.4 pm. The phase contains two structural elements:The Pt-atoms form tetrahedra, which are covered by bigger Ge-tetrahedra. The Na-atoms build a 3-D-network consisting of chains crossed under right angels.

CaPtIn4 – an intergrowth variant of CaPtIn2 and indium slabs

2019 ◽  
Vol 74 (9) ◽  
pp. 693-698 ◽  
Author(s):  
Birgit Heying ◽  
Jutta Kösters ◽  
Rainer Pöttgen
Keyword(s):  
Intermetallic Compound ◽  
Single Crystal ◽  
Peritectic Reaction ◽  
Three Dimensional ◽  
Type Structure ◽  
Space Group ◽  
X Ray ◽  
Structure Space ◽  
Indium Metal

AbstractThe indium-rich intermetallic compound CaPtIn4 is formed in a peritectic reaction of CaPtIn2 and indium metal at T = 670 K (14 days annealing). CaPtIn4 crystallizes with the YNiAl4-type structure, space group Cmcm, which was refined from single crystal X-ray diffractometer data: a = 446.3(5), b = 1659.50(18), c = 756.8(8) pm, wR2 = 0.0646, 640 F2 values and 24 variables. Geometrically one can describe the CaPtIn4 structure as an intergrowth variant of CaPtIn2 (MgCuAl2 type) and indium slabs. The three-dimensional [PtIn4] polyanionic network shows short Pt–In distances of 269–280 pm and a broader range of In–In distances (304–378 pm) within substantially distorted In@In8 cubes.

Darstellung und Struktur der Verbindungen MgCuP, BaCuP(As) und BaAgP(As) / Preparation and Crystal Structure of MgCuP, BaCuP(As), and BaAgP(As)

1979 ◽  
Vol 34 (10) ◽  
pp. 1373-1376 ◽  
Author(s):  
Albrecht Mewis
Keyword(s):  
Crystal Structure ◽  
Space Group ◽  
Lattice Constants ◽  
Structure Space

Abstract The ABX-compounds MgCuP, BaCuP(As) and BaAgP(As) have been prepared and their structures determined. MgCuP crystallizes orthorhombically in an anti-PbCl2-structure (space group Pnma-D162h, a = 653.2(1) pm, b - 383.5(1) pm, c = 717.0(1) pm). The compounds BaCuP(As) and BaAgP(As) are isotypic and crystallize in a modified Ni2ln-structure (space group P63/mmc-D46h) with the lattice constants:BaCuP a = 423.9(1) pm, c = 900.6(2) pm,BaCuAs a = 437.2(1) pm, c = 907.3(2) pm,BaAgP a = 449.6(1) pm, c = 882.8(2) pm,BaAgAs a = 461.3(1 )pm, c = 889.6(1) pm.

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