Published since January 1, 1877

Zeitschrift für Kristallographie - Crystalline Materials

ISSN: 2196-7105

Editor-in-chief: Rainer Pöttgen

Edited by: Evgeny Antipov, Elena V. Boldyreva, Karen Friese, Hubert Huppertz, Sandro Jahn, E. R. T. Tiekink

Impact Factor: 1.616

About this journal

Objective
Zeitschrift für Kristallographie – Crystalline Materials was founded in 1877 by Paul von Groth and is today one of the world’s oldest scientific journals. It offers a place for researchers to present results of their theoretical experimental crystallographic studies. The journal presents significant results on structures and on properties of organic/inorganic substances with crystalline character, periodically ordered, modulated or quasicrystalline on static and dynamic phenomena applying the various methods of diffraction, spectroscopy and microscopy.

Topics

General Aspects
Inorganic Crystal Structures
Organic and Metalorganic (including Biological)
Crystal Structures
Technological Aspects
Computer Programs
Instrumentation
Material Properties

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Founded in 1877 by Paul von Groth Zeitschrift für Kristallographie – Crystalline Materials is one of the world’s oldest scientific journals.

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Volume 236 Issue 11-12

December 2021

Accessible November 30, 2021

Frontmatter

Page range: i-ii

Download PDF

Accessible November 30, 2021

In this issue

Page range: iii-iv

Download PDF

Inorganic Crystal Structures (Original Paper)

October 19, 2021

Thermal anomalies and phase transitions in Pb₂Sc₂Si₂O₉ and Pb₂In₂Si₂O₉

Mathias Gogolin, M. Mangir Murshed, Lkhamsuren Bayarjargal, Detlef Klimm, Thorsten M. Gesing

Page range: 283-292

Abstract

Pb 2 Sc 2 Si 2 O 9 and Pb 2 In 2 Si 2 O 9 , respectively, the scandium and indium containing structural analogues of the mineral kentrolite are grown by spontaneous crystallization from a PbO flux. The corresponding polycrystalline powder samples are synthesized by conventional solid-state approach. The compounds are thoroughly characterized using temperature-dependent single crystal and powder X-ray diffraction, heat capacity measurements, second harmonic generation experiments and Raman spectroscopy. At ambient conditions, both compounds crystallize in the non-centrosymmetric Pna 2 1 space group and undergo phase transitions to the centrosymmetric Pbcn space group at elevated temperatures. The Pbcn into Pna 2 1 phase transitions are complemented by the signals of the temperature-dependent second harmonic generation. The specific heat capacity exhibits distinct cusp, supporting the λ -type second-order phase transition. The temperature dependency of some selective Raman modes further complements the findings, showing softening and hardening of the phonons across the phase transitions.

October 18, 2021

The ternary platinides CaGa₅Pt₃ and EuGa₅Pt₃

Judith Bönnighausen, Stefan Seidel, Steffen Klenner, Rainer Pöttgen

Page range: 293-300

Abstract

The ternary platinides CaGa 5 Pt 3 ( a = 2082.5(4), b = 406.05(8), c = 739.2(1) pm) and EuGa 5 Pt 3 ( a = 2085.5(5), b = 412.75(9), c = 738.7(1) pm) were synthesized from the elements in sealed high-melting metal tubes in an induction furnace. CaGa 5 Pt 3 and EuGa 5 Pt 3 are isotypic with CeAl 5 Pt 3 and isopointal with the YNi 5 Si 3 type intermetallic phases (space group Pnma , oP 36 and Wyckoff sequence c 9 ). The structure of EuGa 5 Pt 3 was refined from single crystal X-ray diffractometer data: w R 2 = 0.0443, 1063 F 2 values and 56 variables. The gallium and platinum atoms build up a three-dimensional [Ga 5 Pt 3 ] 2− polyanionic network in which the europium atoms fill slightly distorted hexagonal prismatic voids. The Ga–Pt distances within the network range from 249 to 271 pm, emphasizing the covalent bonding character. Temperature dependent magnetic susceptibility measurements indicate diamagnetism for CaGa 5 Pt 3 and isotypic BaGa 5 Pt 3 . EuGa 5 Pt 3 behaves like a Curie–Weiss paramagnet above 50 K with an experimental magnetic moment of 8.17(1) µ B /Eu atom, indicating divalent europium. Antiferromagnetic ordering sets in at T N = 8.5(1) K. The divalent ground state of europium is confirmed by 151 Eu Mössbauer spectroscopy. EuGa 5 Pt 3 shows a single signal at 78 K with an isomer shift of −9.89(4) mm s −1 . Full magnetic hyperfine splitting with a hyperfine field of 25.0(2) T is observed at 6 K in the magnetically ordered regime.

November 5, 2021

Synthesis and structural study of five new phosphoric triamides: interplay between classical and non-classical intermolecular interactions

Bahar Bakhshipour, Atekeh Tarahhomi, Arie van der Lee

Page range: 301-312

Abstract

Phosphoric triamides are attractive to investigate because of their extensive applications in various fields, especially in medicine. Five new phosphoric triamides with the main parts [N]P(O)[NH] 2 and [C(O)NH]P(O)[N] 2 have been structurally analyzed by single crystal MoKα/synchrotron-based X-ray diffraction and characterized by spectroscopic methods (FT-IR and 1 H, 13 C, 31 P NMR). Compounds crystallize in orthorhombic ( 1 with space group Pnma ) and monoclinic ( 2 ( P 2 1 / a ), 3 ( C 2/ c ), 4 ( P 2 1 / n ) and 5 ( P 2 1 / c )) crystal systems. The asymmetric unit of all structures consists of one phosphoric triamide molecule, except for 1 with one half of molecule. X-ray crystallography data reveal that the molecular architectures constructed by classical N—H … O hydrogen bonds are as 1D linear (building the R 2 1 ( 6 ) ${R}_{2}^{1}\left(6\right)$ , C (4) and R 2 2 ( 10 ) / R 2 1 ( 6 ) ${R}_{2}^{2}\left(10\right)/{R}_{2}^{1}\left(6\right)$ motifs, respectively, for 1 – 3 ) or dimeric (the R 2 2 ( 8 ) ${R}_{2}^{2}\left(8\right)$ ring motif for 4 and 5 ). A detailed investigation of the intermolecular interactions using Hirshfeld surface (HS) analysis illustrates that the H … H, O … H/H … O and C … H/H … C contacts for all compounds, and Cl … H/H … Cl and F … H/H … F contacts for 3 – 5 , are the most significant contributors to the crystal packing. Moreover, based on the calculated enrichment ratios ( E ), the O … H/H … O contacts including the classical N—H … O hydrogen bonds for all structures are considered as favoured contacts.

November 15, 2021

Sc₃Ir₄Si_13+x and Sc₄Ir₇Ge₆ – the perovskite-related crystal structures

Volodymyr Levytskyi, Jörg Wagler, Christoph Hennig, Manuel Feig, Tina Weigel, Andreas Leithe-Jasper, Dirk C. Meyer, Roman Gumeniuk

Page range: 313-323

Abstract

The crystal structure of Sc 3 Ir 4 Si 13+ x ( x = 0.22) [space group P m 3 ‾ n $Pm\bar{3}n$ , a = 8.4651(1) Å] is found to be a new disordered variant of the primitive cubic Yb 3 Rh 4 Sn 13 Remeika prototype. The silicide is stable in the narrow temperature range of 1283–1397 °C and reveals metallic properties. The crystal structure of Sc 4 Ir 7 Ge 6 [U 4 Re 7 Si 6 type, space group I m 3 ‾ m $Im\bar{3}m$ , a = 8.1397(8) Å] is refined for the first time. The electronic band structure calculations reveal that the properties of this germanide can be explained based on the free electron gas model. Both compounds reveal close structural relationships to the simple perovskite structure.

November 22, 2021

Simultaneous neutron powder diffraction and Raman spectroscopy – an approach of combining two complementary techniques

Raphael Finger, Thomas C. Hansen, Holger Kohlmann

Page range: 325-328

Abstract

Diffraction techniques are well-established methods for crystal structure determination as well as phase identification and quantification. Raman spectroscopy can be a valuable complementary characterization technique, because in contrast to the former it yields also information on amorphous materials and it is a probe for short-range structural effects. The herein presented setup allows for simultaneous neutron diffraction and Raman spectroscopy, shown with a sample of lead sulfate under ambient conditions as a proof of principle. In order to fulfil requirements of both methods, a sapphire single-crystal is used as a sample holder. Practical considerations for successful simultaneous in situ neutron diffraction and Raman spectroscopic measurements are given.

Book Review

November 22, 2021

„Einführung in die Kristallographie “ 20. Auflage

J.-Ch. Buhl

Page range: 329-329

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5-year Impact Factor	1.304
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Editorial

Editor-in-Chief
Rainer Pöttgen, Münster, Germany
pottgen@uni-muenster.de

Editors
Evgeny Antipov, Moscow, Russia
antipov@icr.chem.msu.ru
Elena Boldyreva, Novosibirsk, Russian Federation
eboldyreva@yahoo.com
Karen Friese, Jülich, Germany
k.friese@fz-juelich.de
Hubert Huppertz, Innsbruck, Austria
hubert.huppertz@uibk.ac.at
Sandro Jahn, Köln, Germany
s.jahn@uni-koeln.de
Edward R. Tiekink, Kuala Lumpur, Malaysia
Edward.Tiekink@gmail.com

Advisory Board
José Antonio Alonso, Spain
Ross Angel, Italy
Elena V. Boldyreva, Russia
Daniel Chateigner, France
Peter Gille, Germany
Sergey V. Krivovichev, Russia
Emil Makovicky, Denmark
Kunio Miki, Japan
Eric J. Mittemeijer, Germany
Rainer Niewa, Germany
Lars Öhrström, Sweden
Bogdan Palosz, Poland
Dhananjai Pandey, India
Thomas Proffen, USA
Jürgen Schreuer, Germany
Hiroyuki Takakura, Japan
Björn Winkler, Germany
Takamitsu Yamanaka, USA

Journal Editor
Birgit Zoglmeier
Birgit.Zoglmeier@degruyter.com

(Deutsch)

Online ISSN: 2196-7105
Print ISSN: 2194-4946
Type: Journal
Language: English
Publisher: Oldenbourg Wissenschaftsverlag
First published: January 1, 1877
Publication Frequency: 12 Issues per Year
Audience: researchers in the field of crystallographic studies

Zeitschrift für Kristallographie - Crystalline Materials

Frontmatter

In this issue

Thermal anomalies and phase transitions in Pb2Sc2Si2O9 and Pb2In2Si2O9

Abstract

The ternary platinides CaGa5Pt3 and EuGa5Pt3

Abstract

Synthesis and structural study of five new phosphoric triamides: interplay between classical and non-classical intermolecular interactions

Abstract

Sc3Ir4Si13+x and Sc4Ir7Ge6 – the perovskite-related crystal structures

Abstract

Simultaneous neutron powder diffraction and Raman spectroscopy – an approach of combining two complementary techniques

Abstract

„Einführung in die Kristallographie “ 20. Auflage

Thermal anomalies and phase transitions in Pb₂Sc₂Si₂O₉ and Pb₂In₂Si₂O₉

The ternary platinides CaGa₅Pt₃ and EuGa₅Pt₃

Sc₃Ir₄Si_13+x and Sc₄Ir₇Ge₆ – the perovskite-related crystal structures