Zeitschrift für Kristallographie - Crystalline Materials
Latest Publications


TOTAL DOCUMENTS

13206
(FIVE YEARS 490)

H-INDEX

46
(FIVE YEARS 8)

Published By Oldenbourg Wissenschaftsverlag

2196-7105, 2194-4946
Updated Monday, 14 June 2021

Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Volodymyr Pavlyuk ◽  
Viktor Hlukhyy ◽  
Rainer Pöttgen ◽  
...  

Abstract Single crystals of a new samarium platinum indide have been synthesized in a high-frequency furnace under flowing argon atmosphere. The crystal structure of SmPt2In2 was determined from single-crystal X-ray data (R1 = 0.0416 for 1049 F values and 63 variables). It belongs to the CePt2In2 structure type with the following crystallographic parameters: P21/m, mP20, Z = 4, a = 10.0561(8), b = 4.4214(2), c = 10.1946(8) Å, β = 116.492(5)°, V = 405.68(5) Å3. Physical properties were studied and the crystal chemical discussion is supported by electronic structure calculations.


Author(s):  
Christiana Bamigboye ◽  
Hanna S. Abbo ◽  
Huey Chong Kwong ◽  
Sang Loon Tan ◽  
Edward R.T. Tiekink ◽  
...  

Abstract X-ray crystallography on [EtOC(=O)N(H)C(=N+H2)NH2]Cl·½H2O (1) shows the asymmetric unit to comprise two independent cations, two chloride anions and crystal water. The main conformational difference between the cations is seen in the relative orientation of the ethyl groups; geometry-optimisation confirms the all-trans conformation is the most stable. The remaining parts of the cations are co-planar and feature intramolecular N–H···O(carbonyl) hydrogen bonds. An analysis of the C–N bonds suggests substantial delocalisation of the positive charge over the CN3 atoms. In the crystal, columns comprising the first independent cation are surrounded by four columns of the second cation within a network of water-O–H···Cl, N–H···Cl and N–H···O(water, carbonyl) hydrogen bonds, many of which are charge-assisted. The packing has been further investigated by Hirshfeld surface analysis, molecular electrostatic potential and interaction energy calculations. The charge-assisted N–H···Cl hydrogen bonds are significantly stronger than the water-O–H···Cl interactions consistent the distribution of the positive charge over the CN3 atoms.


Author(s):  
Nilanjan Roy ◽  
Sucharita Giri ◽  
Harshit ◽  
Partha P. Jana

Abstract The site preference and atomic ordering of the ternary Rh5Ga2As have been investigated using first-principles density functional theory (DFT). An interesting atomic ordering of two neighboring elements Ga and As reported in the structure of Rh5Ga2As by X-ray diffraction data only is confirmed by first-principles total-energy calculations. The previously reported experimental model with Ga/As ordering is indeed the most stable in the structure of Rh5Ga2As. The calculation detected that there is an obvious trend concerning the influence of the heteroatomic Rh–Ga/As contacts on the calculated total energy. Interestingly, the orderly distribution of As and Ga that is found in the binary GaAs (Zinc-blende structure type), retained to ternary Rh5Ga2As. The density of states (DOS) and Crystal Orbital Hamiltonian Population (COHP) are calculated to enlighten the stability and bonding characteristics in the structure of Rh5Ga2As. The bonding analysis also confirms that Rh–Ga/As short contacts are the major driving force towards the overall stability of the compound.


Author(s):  
Vera Pavlova ◽  
Elena Murashova

Abstract Ternary intermetallic compound Sm2Ru3Sn5 was synthesized in the system Sm-Ru-Sn by arc-melting and annealing at 600 °C in the field with high content of Sn. Its crystal structure was determined using single crystal X-ray diffraction data (at 240 K). The compound crystallizes in cubic system with space group I 4 ‾ 3m (No. 217), unit cell parameter is a = 9.4606 (8) Å, Z = 4, Pearson symbol c/40. The intermetallic compound Sm2Ru3Sn5 represents an ordered version of the centrosymmetric Ru3Sn7 structure (space group Im 3 ‾ m), in which 16f Sn-filled crystallographic site is split into two 8c sites, each of which is solely occupied of one sort of atoms – Sn or Sm. The occupation of these two 8c sites leads to a reduction of symmetry due to the removal of the inversion center.


Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Volodymyr Pavlyuk ◽  
Viktor Hlukhyy ◽  
Rainer Pöttgen ◽  
...  

Abstract The title compounds have been synthesized by reaction of the elements in sealed tantalum crucibles in a muffle furnace using special annealing sequences. The crystal structures of YbNi2.31Al2.69 (R1 = 0.0100 for 212 F 2 values and 18 variables) and for ErNi2.23Al2.77 (R1 = 0.0154 for 255 F 2 values and 18 variables) were refined from single crystal X-ray data. They belong to the YNi2Al3 type (i3 superstructure of CaCu5) with the following crystallographic parameters: space group P 6 / m m m $P6/mmm$ , Pearson’s symbol hP18, Z = 3, a = 8.2723(12), c = 4.0672(8) Å, V = 241.03(8) Å3 for YbNi2.31Al2.69 and a = 8.9109(13), c = 4.0669(8) Å, V = 279.66(8) Å3 for ErNi2.23Al2.77. The crystal chemical discussion is supported by electronic structure calculations.


Author(s):  
Jürgen Brüning ◽  
Svetlana N. Ivashevskaya ◽  
Jacco van de Streek ◽  
Edith Alig ◽  
Martin U. Schmidt

Abstract The crystal structures of the azomethine nickel complexes Pigment Orange 68 (P.O.68, C29H18N4O3Ni), Pigment Red 257 (P.R.257, C16H4Cl8N6O2Ni), and Solvent Brown 53 (S.Br.53, C18H10N4O2Ni) were determined from powder diffraction data. The compounds are industrially used for the colouration of plastics and coatings. P.O.68 exists in two polymorphic forms, the commercial one is the α-phase. The crystal structures were solved from laboratory data using real-space methods and refined by the Rietveld method. For the Rietveld refinement of α-P.O.68, synchrotron data were employed. In all structures, the Ni2+ ion is coordinated by two N atoms and two O atoms in a square-planar geometry. Both phases of P.O.68 crystallise in P21/c, Z = 4. In both structures, the molecules form dimers via an inversion centre, with Ni-to-Ni distances of 3.606 Å (α-phase) and 3.286 Å (β-phase). The dimers are stacked into columns. Neighbouring columns are connected by hydrogen bonds: one classical N–H⋅⋅⋅O bond, and one N–H⋅⋅⋅π bond to the naphthalene moiety of a molecule in the neighbouring stack. P.R.257 crystallises in P21/c, Z = 2, with molecules on inversion centres. The molecules show a typical van der Waals packing without close Ni-Ni contacts. S.Br.53 exhibits Pbcn symmetry with Z = 8. The molecules form columns with Ni-to-Ni distances of 3.508 Å.


Author(s):  
Sivaprasad Ghanta ◽  
Anustoop Das ◽  
Rajat Kamboj ◽  
Partha P. Jana

Abstract The T phase in the Mn–Ni–Zn system was obtained as a product of high-temperature solid-state syntheses from the loaded composition of MnxNi2−xZn11 (x = 0.2–1.5)/MnxNi15.38−xZn84.62 (x = 1.54–11.54). The crystal structure of the T phase has been explored by means of X-ray diffraction (XRD) and energy-dispersive X-ray spectroscopy (EDS). The structures were solved in the face-centered cubic space group F 4 ‾ 3 m $F‾{4}3m$ (216) and contain 409–410 atoms/unit cell. The lattice constants were found to be a = 18.1727(2) and 18.1954(1) Å for crystals C1 and C2, respectively. The crystal structure denoted the T phase is a (2aγ)3-superstructure of the ordinary cubic γ-brass-type phase. The phase is isostructural to (Fe, Ni)Zn6.5. A “cluster” description has been used to visualize the crystal structure of the title phase. The structures have been constructed by the five distinct clusters and they are situated about the high symmetry sites of the face-centered cubic lattice. The T phase is stabilized at a valance electron concentration of 1.78, which is slightly higher than those expected for typical γ-brass Hume‐Rothery compounds.


Author(s):  
Arpita Dutta ◽  
Suven Das ◽  
Purak Das ◽  
Suvendu Maity ◽  
Prasanta Ghosh

Abstract A tripeptide Boc-L-Pro-m-ABA-Aib-OMe was synthesized where meta-aminobenzoic acid (m-ABA), a rigid non-coded γ-amino acid is placed as middle residue. Single crystal X-ray diffraction study indicates that the peptide self-assembles into helical motif through intermolecular hydrogen bonding interaction N–H···O, C–H···O, π···π interaction and van der Waals interaction. HR-TEM image reveals the formation of fibril in the solid state.


Export Citation Format

Share Document