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.
{"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}
Lars Schumacher, Simon Engelbert, Steffen Klenner, S. Matar, R. Pöttgen
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.
摘要:以稀土元素为原料，在密封硅胶安瓿中经电弧熔化和退火(RE = Y, Gd-Tm, Lu为1220 K, RE = Lu为1170 K) 11天合成RE3Rh2Sn4 (RE = Y, Gd-Tm, Lu)。x射线粉末衍射研究证实为六边形Lu3Co2In4型结构，空间群p6形式的$Poverline{6}$。利用单晶x射线衍射数据对双晶Gd3Rh2Sn4的结构进行了细化:a = 744.04(6)， c = 409.23(4) pm, wR2 = 0.0288, 567个F2值和21个变量。RE3Rh2Sn4由RE6三角棱镜内的Rh/Sn有序排列而来的等原子化合物RERhSn (rere3rh3sn3)。引人注目的结构基序是Sn2原子的三角形平面锡配位，Sn2 - sn1距离为288 pm。Sn2原子比Sn1原子携带更多的负电荷。在Lu3Rh2Sn4的Mössbauer光谱中，Sn1的119Sn同分异构体位移δ = 1.86(1) mm s−1,Sn2的δ = 2.26(1) mm s−1。基于密度泛函理论(DFT)计算得到的Y3Rh2Sn4的电荷密度(AIM)分析表明，电荷从钇转移到电负性更强的铑。锡的中性偏离很小，其流动的s-态与成键关系不大。点位投影态密度(DOS)和晶体轨道重叠居群(COOP)图进一步说明了这些观察结果，并揭示了主要的Y-Rh和Rh-Sn键，而Y-Sn键较弱。
{"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}
Abstract A new pseudo-rotaxane, consisting of a tubular, organometallic Ag-pillarplex ring and dodecyldiammonium axle component, is introduced and investigated towards potential non-covalent interactions by Full Interaction Maps (FIMs). FIMs predict regions of probable supramolecular interactions solely at the organic ligands, namely the rim and the aromatic rings of the pillarplex. The results were compared to structural parameters experimentally obtained by single-crystal X-ray diffraction. The pseudo-rotaxane was crystallized as a hydrated terephthalate salt, and the molecular and the crystal structure are discussed. The experimentally observed interactions are quantified using Hirshfeld surface analysis. In contrast to the FIMs prediction, four different interaction modes can be experimentally observed in the solid-state: encapsulation of a guest molecule, hydrogen bonding, π- and metal interactions.
{"title":"Crystal structure of a hexacationic Ag(I)-pillarplex-dodecyl-diammonium pseudo-rotaxane as terephthalate salt","authors":"Alexandra A. Heidecker, Moritz Bohn, A. Pöthig","doi":"10.1515/zkri-2021-2076","DOIUrl":"https://doi.org/10.1515/zkri-2021-2076","url":null,"abstract":"Abstract A new pseudo-rotaxane, consisting of a tubular, organometallic Ag-pillarplex ring and dodecyldiammonium axle component, is introduced and investigated towards potential non-covalent interactions by Full Interaction Maps (FIMs). FIMs predict regions of probable supramolecular interactions solely at the organic ligands, namely the rim and the aromatic rings of the pillarplex. The results were compared to structural parameters experimentally obtained by single-crystal X-ray diffraction. The pseudo-rotaxane was crystallized as a hydrated terephthalate salt, and the molecular and the crystal structure are discussed. The experimentally observed interactions are quantified using Hirshfeld surface analysis. In contrast to the FIMs prediction, four different interaction modes can be experimentally observed in the solid-state: encapsulation of a guest molecule, hydrogen bonding, π- and metal interactions.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"167 - 177"},"PeriodicalIF":1.2,"publicationDate":"2022-02-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46150643","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}
Abstract PrCa4O[BO3]3 was grown as a single crystal by the Czochralski method. The precursor material was synthesized by solid state reaction under O2 atmosphere and sintered after grinding under N2 atmosphere with a content of 20% H2. The Czochralski crystal growth proceeded under N2 atmosphere with an <010> oriented GdCa4O[BO3]3 crystal seed. A PrCa4O[BO3]3 crystal with a cylinder length of 20 mm, a diameter of 15 mm, and weight of 23.1 g was obtained. The crystal structure was solved from single crystal X-ray diffraction data in the monoclinic crystal system with space group C1m1 (No. 8), the lattice parameters a = 8.1293(6) Å, b = 16.062(1) Å, c = 3.6023(2) Å, β = 101.371(2)°, formula units of 2 and final R- and wR2-values below 3.8%. A mixed occupancy between Pr and Ca of 6.0% was found.
摘要:采用Czochralski法生长PrCa4O[BO3]3单晶。该前驱体材料在O2气氛下通过固相反应合成，在H2含量为20%的N2气氛下研磨后烧结。在氮气气氛下，以定向GdCa4O[BO3]3晶种生长Czochralski晶体。得到了一个圆柱体长20 mm、直径15 mm、重23.1 g的PrCa4O[BO3]3晶体。利用空间群为C1m1 (No. 8)的单斜晶系的单晶x射线衍射数据求解晶体结构，晶格参数a = 8.1293(6) Å， b = 16.062(1) Å， c = 3.6023(2) Å， β = 101.371(2)°，公式单位为2，最终R-和wr2值均小于3.8%。Pr和Ca混合占用率为6.0%。
{"title":"The crystal structure of single crystalline PrCa4O[BO3]3","authors":"T. Weigel, J. Hanzig, E. Mehner","doi":"10.1515/zkri-2021-2072","DOIUrl":"https://doi.org/10.1515/zkri-2021-2072","url":null,"abstract":"Abstract PrCa4O[BO3]3 was grown as a single crystal by the Czochralski method. The precursor material was synthesized by solid state reaction under O2 atmosphere and sintered after grinding under N2 atmosphere with a content of 20% H2. The Czochralski crystal growth proceeded under N2 atmosphere with an <010> oriented GdCa4O[BO3]3 crystal seed. A PrCa4O[BO3]3 crystal with a cylinder length of 20 mm, a diameter of 15 mm, and weight of 23.1 g was obtained. The crystal structure was solved from single crystal X-ray diffraction data in the monoclinic crystal system with space group C1m1 (No. 8), the lattice parameters a = 8.1293(6) Å, b = 16.062(1) Å, c = 3.6023(2) Å, β = 101.371(2)°, formula units of 2 and final R- and wR2-values below 3.8%. A mixed occupancy between Pr and Ca of 6.0% was found.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"159 - 166"},"PeriodicalIF":1.2,"publicationDate":"2022-02-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48898680","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}
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.
{"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}
Abstract Twelve cubic sodalites |Na8X2|[T1T2O4]6 (T1 = Al3+, Ga3+; T2 = Si4+, Ge4+; X = Cl−, Br−, I−) were examined using high-temperature (HT) X-ray diffraction experiments and TGA-DSC measurements. Temperature-dependent structure data was obtained by Rietveld refinements. Decomposition temperatures were determined using TGA-DSC data for all compounds. The temperature-dependent volume expansion was used to determine Debye and Einstein temperatures using DEA fits. Distinct relations between thermal expansion, bond lengths and the decomposition temperature could not be found. Determination of Lindemann constants of all compounds enables a classification of the sodalites in three groups.
{"title":"Halide-sodalites: thermal expansion, decomposition and the Lindemann criterion","authors":"Marius Wolpmann, L. Robben, T. Gesing","doi":"10.1515/zkri-2022-0004","DOIUrl":"https://doi.org/10.1515/zkri-2022-0004","url":null,"abstract":"Abstract Twelve cubic sodalites |Na8X2|[T1T2O4]6 (T1 = Al3+, Ga3+; T2 = Si4+, Ge4+; X = Cl−, Br−, I−) were examined using high-temperature (HT) X-ray diffraction experiments and TGA-DSC measurements. Temperature-dependent structure data was obtained by Rietveld refinements. Decomposition temperatures were determined using TGA-DSC data for all compounds. The temperature-dependent volume expansion was used to determine Debye and Einstein temperatures using DEA fits. Distinct relations between thermal expansion, bond lengths and the decomposition temperature could not be found. Determination of Lindemann constants of all compounds enables a classification of the sodalites in three groups.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"39 - 50"},"PeriodicalIF":1.2,"publicationDate":"2022-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"43135420","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}
Abstract This article briefly reflects the history and development of the Young Crystallographers as work group of the German Crystallographic Society within the last decade. It presents the preface to this special issue Spotlight on Germany’s Young Crystallographers.
{"title":"Crystallography in Germany rejuvenated","authors":"M. Zschornak, D. Meyer, P. Paufler","doi":"10.1515/zkri-2021-2071","DOIUrl":"https://doi.org/10.1515/zkri-2021-2071","url":null,"abstract":"Abstract This article briefly reflects the history and development of the Young Crystallographers as work group of the German Crystallographic Society within the last decade. It presents the preface to this special issue Spotlight on Germany’s Young Crystallographers.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"83 - 84"},"PeriodicalIF":1.2,"publicationDate":"2022-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48038115","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}
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.
摘要:氧化铪锆Hf x Zr1−x O2是一种潜在的铁电材料，由于其与硅技术的相容性和低毒性，在半导体应用中具有很大的前景。尽管其化学性质简单，但固溶体Hf x Zr1−x O2包含多种不同的相。我们编制了一份完整的实验和理论报道的Hf x Zr1−x O2结构列表。它们均与普通亚里斯多德型具有萤石型构造的对称关系。这些结构之间的对称关系已经确定，并在Bärnighausen-like树中表示。有趣的是，并不是所有的对称约简都遵循传统的群-子群关系，并涉及严重的原子位移。此外，还详细比较了两种结构的原子位移维度和晶格畸变。最后，利用Bärnighausen-like树提供的信息对反射在相变前后的指标进行变换。这种转换允许研究相变期间(不)出现的反射。
{"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}
Abstract Hybrid halide perovskites have been identified as an important novel class of photovoltaic absorbers and have proven their great potential with ever record-breaking efficiencies. Some of the more fundamental properties of halide perovskites, however, still are to be properly understood. The ongoing debate as to whether ferroelectricity and/or ferroelasticity play a role in these materials is just one example for this. Herein, I aim to make these phenomena more approachable to the wider research community and elucidate the foundations and consequences of these phenomena.
{"title":"The “ferros” of MAPbI3: ferroelectricity, ferroelasticity and its crystallographic foundations in hybrid halide perovskites","authors":"J. Breternitz","doi":"10.1515/zkri-2021-2063","DOIUrl":"https://doi.org/10.1515/zkri-2021-2063","url":null,"abstract":"Abstract Hybrid halide perovskites have been identified as an important novel class of photovoltaic absorbers and have proven their great potential with ever record-breaking efficiencies. Some of the more fundamental properties of halide perovskites, however, still are to be properly understood. The ongoing debate as to whether ferroelectricity and/or ferroelasticity play a role in these materials is just one example for this. Herein, I aim to make these phenomena more approachable to the wider research community and elucidate the foundations and consequences of these phenomena.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"135 - 140"},"PeriodicalIF":1.2,"publicationDate":"2022-01-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46558928","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}
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