Zeitschrift Fur Kristallographie-Crystalline Materials最新文献_第9页

Scandium–copper–indides deriving from the ZrNiAl and MnCu2Al type structures 源自ZrNiAl和MnCu2Al型结构的钪-铜-铟

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-03-01 DOI: 10.1515/zkri-2022-0009

N. Gulay, Jutta Kösters, Y. Kalychak, R. Pöttgen

{"title":"Scandium–copper–indides deriving from the ZrNiAl and MnCu2Al type structures","authors":"N. Gulay, Jutta Kösters, Y. Kalychak, R. Pöttgen","doi":"10.1515/zkri-2022-0009","DOIUrl":"https://doi.org/10.1515/zkri-2022-0009","url":null,"abstract":"Abstract Phase analytical studies in the Sc–Cu–In system led to samples of the solid solutions ScCu1–x–y In1+x and ScCu2–x In which were studied by X-ray powder diffraction. At room temperature the compounds ScCu1–x–y In1+x crystallize with the ZrNiAl type, space group P 6 ‾ $overline{6}$ 2m. Exemplarily, the structure of ScCu0.76In1.17 was refined from single crystal X-ray diffractometer data, revealing strong anisotropic displacements for the scandium atoms and a mixed occupied Cu/In site. Superstructure formation is observed at low temperatures. The ScCu0.78In1.14 and ScCu0.76In1.16 structures were refined from diffraction data recorded at 90 K. Both compounds adopt the HfRhSn type, space group P 6 ‾ $overline{6}$ 2c, a klassengleiche subgroup of index 2; doubling of the subcell c axis. The Cu/In filled trigonal Sc6 prisms are strongly distorted in the superstructure, resulting from pairwise dislocation of the Cu/In atoms from ideal positions within an equidistant chain to shorter (311.0 pm) and longer (392.8 pm) Cu/In–Cu/In distances. Single crystal data of the Heusler phases ScCu1.95In and ScCu1.94In show small degrees of copper vacancies.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"61 - 68"},"PeriodicalIF":1.2,"publicationDate":"2022-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49310133","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Frontmatter

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-03-01 DOI: 10.1515/zkri-2022-frontmatter1-3

引用次数: 0

RE3Rh2Sn4 (RE = Y, Gd–Tm, Lu) – first stannides with Lu3Co2In4 type structure RE3Rh2Sn4（RE=Y，Gd–Tm，Lu）–具有Lu3Co2In4型结构的第一类锡

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-02-25 DOI: 10.1515/zkri-2022-0007

Lars Schumacher, Simon Engelbert, Steffen Klenner, S. Matar, R. Pöttgen

{"title":"RE3Rh2Sn4 (RE = Y, Gd–Tm, Lu) – first stannides with Lu3Co2In4 type structure","authors":"Lars Schumacher, Simon Engelbert, Steffen Klenner, S. Matar, R. Pöttgen","doi":"10.1515/zkri-2022-0007","DOIUrl":"https://doi.org/10.1515/zkri-2022-0007","url":null,"abstract":"Abstract The stannides RE3Rh2Sn4 (RE = Y, Gd–Tm, Lu) were synthesized from the elements by arc-melting and subsequent annealing (1220 K for RE = Y, Gd–Tm and 1170 K for RE = Lu) in sealed silica ampoules for 11 days. X-ray powder diffraction studies confirm the hexagonal Lu3Co2In4 type structure, space group P 6 ‾ $Poverline{6}$ . The structure of Gd3Rh2Sn4 was refined from single crystal X-ray diffractometer data for a twinned crystal: a = 744.04(6), c = 409.23(4) pm, wR2 = 0.0288, 567 F2 values and 21 variables. The RE3Rh2Sn4 stannides derive from the well-known equiatomic stannides RERhSn (≍RE3Rh3Sn3) by Rh/Sn ordering within the RE6 trigonal prisms. The striking structural motif is the trigonal planar tin coordination of the Sn2 atoms with 288 pm Sn2–Sn1 distances. The Sn2 atoms carry substantially more negative charge than the Sn1 atoms. This is underlined by 119Sn isomer shifts of δ = 1.86(1) mm s−1 for Sn1 and δ = 2.26(1) mm s−1 for Sn2 detected in the Mössbauer spectrum of Lu3Rh2Sn4. From atoms in molecules (AIM) analysis of the charge density obtained with calculation based on density functional theory (DFT) for Y3Rh2Sn4, the charge transfer proceeds from yttrium towards more electronegative rhodium. Little departure from neutrality is observed for tin whose itinerant s-like states are little involved with the bonding. The site projected density of states (DOS) and the crystal orbital overlap population (COOP) plots further illustrate these observations and reveal major Y–Rh and Rh–Sn bonding, while Y–Sn bonding is weaker.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"51 - 59"},"PeriodicalIF":1.2,"publicationDate":"2022-02-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43858150","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 1

Crystal structure of a hexacationic Ag(I)-pillarplex-dodecyl-diammonium pseudo-rotaxane as terephthalate salt 六价银柱-十二烷基-假轮烷二铵对苯二甲酸盐的晶体结构

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-02-23 DOI: 10.1515/zkri-2021-2076

Alexandra A. Heidecker, Moritz Bohn, A. Pöthig

引用次数: 0

The crystal structure of single crystalline PrCa4O[BO3]3 单晶PrCa4O[BO3]3的晶体结构

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-02-16 DOI: 10.1515/zkri-2021-2072

T. Weigel, J. Hanzig, E. Mehner

引用次数: 2

Structural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials 多元素杂氧化物的结构多样性：半导体和超导杂阴离子材料综述

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-02-08 DOI: 10.1515/zkri-2021-2079

S. Baranets, Gregory M. Darone, S. Bobev

{"title":"Structural diversity among multinary pnictide oxides: a minireview focused on semiconducting and superconducting heteroanionic materials","authors":"S. Baranets, Gregory M. Darone, S. Bobev","doi":"10.1515/zkri-2021-2079","DOIUrl":"https://doi.org/10.1515/zkri-2021-2079","url":null,"abstract":"Abstract Incorporating different anions with varied ionic sizes and charges is a rapidly growing approach to bring out unusual physical properties among various classes of solid-state materials, pnictides and chalcogenides in particular. This minireview is focused on hetero-anionic materials based on the pnictogens, which have been demonstrated to offer an impressive diversity of crystal chemistry and electronic structures. In addition, many pnictide oxides or oxypnictides, over the course of the last decade, have been shown to exhibit a broad spectrum of superconducting, magnetic, and semiconducting properties. However, the structural diversity of the mixed-anion materials is far greater than the several known structure types, or their variants, of the well-known layered superconductive materials. Therefore, with this treatise, we aim to provide a comprehensive overview of the crystal chemistry of pnictide oxides by recounting almost 40 different structures of such ternary and multinary compounds. In addition to the structural aspects, we also highlight some of the challenges associated with the synthesis, and briefly summarize reported, to date, physical properties of this remarkable class of solids.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"1 - 26"},"PeriodicalIF":1.2,"publicationDate":"2022-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42707234","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

Halide-sodalites: thermal expansion, decomposition and the Lindemann criterion 卤化物方钠石：热膨胀、分解和Lindemann准则

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-02-07 DOI: 10.1515/zkri-2022-0004

Marius Wolpmann, L. Robben, T. Gesing

引用次数: 3

Crystallography in Germany rejuvenated 德国的晶体学复兴

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-02-07 DOI: 10.1515/zkri-2021-2071

M. Zschornak, D. Meyer, P. Paufler

引用次数: 0

Structure relations in the family of the solid solution Hf x Zr1−x O2 固溶体Hf x Zr1−x O2族的结构关系

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-02-07 DOI: 10.1515/zkri-2021-2066

M. Nentwich

{"title":"Structure relations in the family of the solid solution Hf x Zr1−x O2","authors":"M. Nentwich","doi":"10.1515/zkri-2021-2066","DOIUrl":"https://doi.org/10.1515/zkri-2021-2066","url":null,"abstract":"Abstract Hafnium Zirconium Oxide Hf x Zr1−x O2 is a potentially ferroelectric material with great perspectives in semiconductor applications, due to its compatibility with silicon technologies and its low toxicity. Despite its chemical simplicity, the solid solution Hf x Zr1−x O2 comprises a large variety of different phases. We compiled a complete list of experimentally and theoretically reported Hf x Zr1−x O2 structures. All of them are symmetrically related to the common aristotype with Fluorite type structure. The symmetry relationships between those structures have been determined and are presented in a Bärnighausen-like tree. Interestingly, not all symmetry reductions follow the conventional group-subgroup relations and involve severe atomic shifts. Further, the structures were compared to each other in detail regarding the dimensionality of atomic shifts and the accompanied lattice distortions. Finally, the information provided by the Bärnighausen-like tree was used to transform the indices of a reflection before and after a phase transition. This conversion allows the study of (dis)appearing reflections during phase transitions.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"141 - 157"},"PeriodicalIF":1.2,"publicationDate":"2022-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49026651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 2

The “ferros” of MAPbI3: ferroelectricity, ferroelasticity and its crystallographic foundations in hybrid halide perovskites MAPbI3的“铁离子”:杂化卤化物钙钛矿中的铁电性、铁弹性及其晶体学基础

IF 1.2 4区材料科学

Zeitschrift Fur Kristallographie-Crystalline Materials Pub Date : 2022-01-20 DOI: 10.1515/zkri-2021-2063

J. Breternitz

引用次数: 1