journal: Zeitschrift für Kristallographie - Crystalline Materials

Impact Factor: 1.383

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

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 238 Issue 3-4

March 2023

Publicly Available April 3, 2023

Frontmatter

Page range: i-ii

Download PDF

Publicly Available April 3, 2023

In this issue

Page range: iii-v

Download PDF

Micro Review

December 22, 2022

Organic-inorganic interface chemistry for sustainable materials

Jędrzej Piątek, Bruno V. M. Rodrigues, Adam Slabon

Page range: 73-85

Abstract

This mini-review focuses on up-to-date advances of hybrid materials consisting of organic and inorganic components and their applications in different chemical processes. The purpose of forming such hybrids is mainly to functionalize and stabilize inorganic supports by attaching an organic linker to enhance their performance towards a target application. The interface chemistry is present with the emphasis on the sustainability of their components, chemical changes in substrates during synthesis, improvements of their physical and chemical properties, and, finally, their implementation. The latter is the main sectioning feature of this review, while we present the most prosperous applications ranging from catalysis, through water purification and energy storage. Emphasis was given to materials that can be classified as green to the best in our consideration. As the summary, the current situation on developing hybrid materials as well as directions towards sustainable future using organic-inorganic hybrids are presented.

Inorganic Crystal Structures (Original Paper)

January 13, 2023

Magnesium-rich intermetallic compounds Gd₅Cu₅Mg₁₃ and Tb₅Cu₅Mg₁₃ – intergrowth variants with CsCl and AlB₂ related slabs

Maximilian Kai Reimann, Rainer Pöttgen

Page range: 87-93

Abstract

The magnesium-rich intermetallic compounds Gd 5 Cu 5 Mg 13 and Tb 5 Cu 5 Mg 13 were obtained from direct reactions of the elements (induction melting) in sealed tantalum ampoules. Both compounds crystallize with the orthorhombic Y 5 Cu 5 Mg 13 type structure, space group Cmcm and Z = 4. The polycrystalline samples were characterized by powder X-ray diffraction. The structure of the gadolinium compound was refined from single crystal X-ray diffraction data: a = 414.78(2), b = 1921.87(12), c = 2573.89(16) pm, w R 2 = 0.0492, 1611 F 2 values and 77 variables. Refinement of the occupancy parameters revealed a small degree of Gd/Mg mixing for the Gd3 site, leading to the composition Gd 4.93(1) Cu 5 Mg 13.07(1) for the studied crystal. The Gd 5 Cu 5 Mg 13 structure contains slabs of equiatomic GdCuMg, which are embedded in a magnesium matrix. From a geometrical point of view, one can describe the Gd 5 Cu 5 Mg 13 and Tb 5 Cu 5 Mg 13 structures as intergrowth variants of distorted W/CsCl and AlB 2 related slabs. The most remarkable crystal chemical feature concerns the bcc like magnesium slabs with short Mg–Mg distances ranging from 300 to 342 pm. Temperature dependent magnetic susceptibility measurements show Curie-Weiss paramagnetism for Tb 5 Cu 5 Mg 13 (10.5(1) μ B Tb atom −1 and Θ P = −11.6(1) K). Antiferromagnetic ordering was detected below the Néel temperatures of T N = 30.5(3) K.

January 26, 2023

NiAs-derived cyanamide (carbodiimide) structures – a group-theoretical view

Rainer Pöttgen, Alex J. Corkett, Richard Dronskowski

Page range: 95-103

Abstract

The cyanamide and carbodiimide anions are complex nitrogen-derived one-dimensional species of the type NCN 2− (hence, resembling O 2− but more covalently bonding) that form a huge number of salt-like phases with a variety of metal cations stemming from the whole Periodic Table. Depending on the coloring (binary, ternary and quaternary salts are known), the cationic size and charge as well as covalent contributions, different distortion (tilting in particular) and/or vacancy ordering variants of cyanamides/carbodiimides occur. Herein we summarize those cyanamide/carbodiimide structures that derive from the aristotype NiAs. The crystal chemistry is discussed on the basis of group-subgroup schemes (Bärnighausen trees).

February 6, 2023

Trimorphic TaCrP – A diffraction and ³¹P solid state NMR spectroscopic study

Christian Paulsen, Josef Maximilian Gerdes, Volodymyr Svitlyk, Maximilian Kai Reimann, Alfred Rabenbauer, Tom Nilges, Michael Ryan Hansen, Rainer Pöttgen

Page range: 105-117

Abstract

The metal-rich phosphide TaCrP forms from the elements by step-wise solid state reaction in an alumina crucible (maximum annealing temperature 1180 K). TaCrP is trimorphic. The structural data of the hexagonal ZrNiAl high-temperature phase (space group P 6 ‾ 2 m $P\overline{6}2m$ ) was deduced from a Rietveld refinement. At room temperature TaCrP crystallizes with the TiNiSi type ( Pnma , a = 623.86(5), b = 349.12(3), c = 736.78(6) pm, w R = 0.0419, 401 F 2 values, 20 variables) and shows a Peierls type transition below ca. 280 K to the monoclinic low-temperature modification ( P 12 1 / c 1, a = 630.09(3), b = 740.3(4), c = 928.94(4) pm, β = 132.589(5)°, w R = 0.0580, 1378 F 2 values, 57 variables). The latter phase transition is driven by pairwise Cr–Cr bond formation out of an equidistant chain in o-TaCrP. The phase transition was monitored via different analytical tools: differential scanning calorimetry, powder synchrotron X-ray diffraction, magnetic susceptibility measurements and 31 P solid state NMR spectroscopy.

March 13, 2023

Microporous framework polar silicate-germanates with a wide isomorphic substitution: (K_2.9Cs_0.1)(Sc_0.7In_0.3)[(Si_2.95Ge_0.05)O₉]·H₂O and (K_2.16Cs_0.84)Bi[(Si_1.5Ge_1.5)O₉]·H₂O

Anastasiia P. Topnikova, Elena L. Belokoneva, Anatoly S. Volkov, Olga V. Dimitrova, Sergey Yu. Stefanovich

Page range: 119-127

Abstract

New silicate-germanates (K 2.9 Cs 0.1 )(Sc 0.7 In 0.3 )[(Si 2.95 Ge 0.05 )O 9 ]·H 2 O and (K 2.16 Cs 0.84 )Bi[(Si 0.5 Ge 0.5 ) 3 O 9 ]·H 2 O have been synthesized in multi-component systems under mild hydrothermal conditions. The new compounds are classified as new representatives of close related K 3 ScSi 3 O 9 ·H 2 O parent structure, sp. gr. Pmn 2 1 . Their structural and isomorphic peculiarities are compared with it as well as with earlier investigated K 1.46 Pb 1.54 Сa[(Ge 0.23 Si 0.77 ) 3 O 9 ](ОН) 0.54 ·0.46Н 2 О. Together with other known compounds, silicate-germanates form the extensive family A 3 M[T 3 O 9 ]·H 2 O, A = K, Cs, Ca, Pb; M = Ho, Sc, Lu, Tb, Er, Y, Bi, Pb, In; T = Si, Ge, with a mixed microporous framework combined of M-octahedra and T-tetrahedra. Large alkali metal or/and Ca, Pb cations fill broad framework channels with cross-section up to 7.3 Å. Because of wide isomorphic substitution in the channels, and in tetrahedra and octahedra, ion exchange properties in the family are expected. Due to polar symmetry, all the crystals possess second-order nonlinearity which was confirmed with positive SHG tests for four compositions. Powder SHG experiments demonstrated moderate second harmonic intensities of order of α-quartz standard signals.

Organic and Metalorganic Crystal Structures (Original Paper)

February 13, 2023

A new copper(II) complex containing triclopyr: one-pot crystallization, structure, conformation and Hirshfeld surface analyses

Jun-Xia Li, Shuai Ge, Yi-Jing Lu, Ke-Ying Quan, Li-Bing Wu, Ai-Rong Wang

Page range: 129-137

Abstract

A new copper(II) complex [Cu(3,5,6-tcpa)(2,2 ′ -bipy)Cl] ( 1 ) has been obtained through the one-pot hydrothermal reaction of copper chloride dihydrate with triclopyr (systematic name 2-((3,5,6-trichloropyridin-2-yl)oxy)acetic acid, abbreviation 3,5,6-Htcpa) and 2,2′-bipyridine (2,2′-bipy) coligands. 1 has crystallized in triclinic crystal system, P 1 ‾ $\overline{1}$ space group. The central copper(II) ion displayed a distorted square–pyramidal geometry and was connected by one chlorido co-ligand (Clˉ), one 3,5,6-tcpa anionic chelator and one chelating 2,2 ’ -bipy ligand to afford a mononuclear structure. 1 is further extended into a 3D network by the non-covalent interactions of H⋯Cl, H⋯O hydrogen bonds, aromatic π⋯π stacking together with Cl⋯Cl halogen bond interactions. The co-crystallization process, the crystal structure of 1 as well as the Hirshfeld surface analysis for 1 have been analyzed and described. In addition, the flexible conformation of phenoxy methylene group among 1 , triclopyr acid and its previously reported co-crystallized compound also have been carefully compared and discussed.

February 20, 2023

An asymmetric mononuclear cobalt(II) compound derived from 3-bromo-pyridine-2,6-dicarboxylic acid involving in-situ hydrothermal decarboxylation: structure, magnetic property and Hirshfeld surface analysis

Jun-Xia Li, Shuai Ge, Yi-Jing Lu, Xiao-Jie Xu, Chang Liu, Shi-Hui Li

Page range: 139-149

Abstract

A new cobalt(II) compound with the formula [Co(5-Br-pyc)(2,2′-bipy)(H 2 O)(Cl)]·2H 2 O ( 1 ·H 2 O) (5-Br-Hpyc = 5-bromo-pyridine-2-carboxylic acid, 2,2′-bipy = 2,2′-bipyridine) has been hydrothermally synthesized and well characterized. The X-ray single-crystal diffraction analysis showed that 1 ⋅2H 2 O has crystallizes in the monoclinic system, space group P 2 1 / c (no. 14). The Co(II) center was octahedrally bonded by one bidentate chelate 5-Br-pyc anion and one 2,2′-bipy, one water molecule as well as one chloride anion to form the mononuclear structure of 1 ⋅2H 2 O. Complex 1 ⋅2H 2 O forms a 3D network through abundant O–H⋅⋅⋅O hydrogen bonds and π⋅⋅⋅π stacking interactions. Notably, the 5-Br-Hpyc ligand was in situ generated by decarboxylation of the 3-bromo-pyridine-2,6-dicarboxylic acid (3-Br-H 2 pydc) precursor selectively on 2-position under hydrothermal conditions. The magnetic properties, the Hirshfeld surface structure and the synthetic process for 1 ⋅2H 2 O have been carefully described and discussed.

Ahead of Print / Just Accepted

Ahead of Print / Just Accepted

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5-year Impact Factor	1.082
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Impact Factor	1.383
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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. T. Tiekink, Bandar Sunway, 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
Andreas Leineweber, Germany
Emil Makovicky, Denmark
Kunio Miki, Japan
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: De Gruyter (O)
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

Organic-inorganic interface chemistry for sustainable materials

Abstract

Magnesium-rich intermetallic compounds Gd5Cu5Mg13 and Tb5Cu5Mg13 – intergrowth variants with CsCl and AlB2 related slabs

Abstract

NiAs-derived cyanamide (carbodiimide) structures – a group-theoretical view

Abstract

Trimorphic TaCrP – A diffraction and 31P solid state NMR spectroscopic study

Abstract

Microporous framework polar silicate-germanates with a wide isomorphic substitution: (K2.9Cs0.1)(Sc0.7In0.3)[(Si2.95Ge0.05)O9]·H2O and (K2.16Cs0.84)Bi[(Si1.5Ge1.5)O9]·H2O

Abstract

A new copper(II) complex containing triclopyr: one-pot crystallization, structure, conformation and Hirshfeld surface analyses

Abstract

An asymmetric mononuclear cobalt(II) compound derived from 3-bromo-pyridine-2,6-dicarboxylic acid involving in-situ hydrothermal decarboxylation: structure, magnetic property and Hirshfeld surface analysis

Abstract

Magnesium-rich intermetallic compounds Gd₅Cu₅Mg₁₃ and Tb₅Cu₅Mg₁₃ – intergrowth variants with CsCl and AlB₂ related slabs

Trimorphic TaCrP – A diffraction and ³¹P solid state NMR spectroscopic study

Microporous framework polar silicate-germanates with a wide isomorphic substitution: (K_2.9Cs_0.1)(Sc_0.7In_0.3)[(Si_2.95Ge_0.05)O₉]·H₂O and (K_2.16Cs_0.84)Bi[(Si_1.5Ge_1.5)O₉]·H₂O