Chain dependent crystal chemistry and temperature-dependent properties of mullite-type related materials with stereo-chemically active lone electron pairs

具有立体化学活性孤电子对的莫来石型相关材料的链依赖晶体化学和温度依赖特性

• 批准号: 403459553
• 负责人: Professor Dr. Thorsten Michael Gesing
• 金额: --
• 依托单位: Arbeitsgruppe Chemische Kristallographie fester Stoffe
• 依托单位国家: 德国
• 项目类别: Research Grants
• 财政年份: 2018
• 资助国家: 德国
• 起止时间: 2017-12-31 至 2021-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/403459553?language=en
• 关键词: Chain; dependent; crystal; chemistry; temperature

The project offers the possibility to comparably investigate synthetic single octahedral-chain inorganic material of their respective rarely investigated mineral analogues with chains in two different configurations. This includes the refinement of their crystal structures and the determination of the corresponding physico-chemical properties together with temperature-dependent changes of the structure-property correlation. The investigation of such compounds would be a valuable development for the cross-connecting inorganic crystal chemistry, crystallography and mineralogy. The main topics of the project are the formation and crystal chemical investigation of new compounds related to known mullite-types with lone-electron pair elements. Structures of interest are mainly α- and β-PbMBO4 or chemical extensions. As we have developed a quite powerful Debye-Einstein-Anharmonicity (DEA) microscopic model to describe the thermal expansion, the phonon energy and the corresponding phonon behavior could be compared, based on the Mie-Grüneisen approximation, with temperature-dependent infrared and Raman and UV/Vis spectroscopic measurements. On the other hand the phonon behavior will be calculated using DFT calculations, carried out in cooperation with our Argentinian partner.

该项目提供了对具有两种不同构型的链的很少研究的矿物类似物的合成单八面体链无机材料进行比较研究的可能性，这包括细化它们的晶体结构以及确定相应的物理化学性质和温度。结构-性质相关性的相关变化的研究对于交叉连接的无机晶体化学、晶体学和矿物学来说将是一个有价值的发展。该项目的主要主题是形成和矿物学。与已知莫来石类型相关的孤电子对元素的新化合物的晶体化学研究感兴趣的结构主要是 α-和 β-PbMBO4 或化学扩展，因为我们已经开发了相当强大的德拜-爱因斯坦-非谐性 (DEA) 微观结构。描述热膨胀的模型、声子能量和相应的声子行为可以基于 Mie-Grüneisen 近似与温度相关的红外和声子行为进行比较另一方面，拉曼和紫外/可见光谱测量将使用与我们的阿根廷合作伙伴合作进行的 DFT 计算来计算声子行为。

项目成果

Uniaxial negative thermal expansion in the mullite- and borax-type PbAlBO4 polymorphs

莫来石型和硼砂型 PbAlBO4 多晶型物的单轴负热膨胀

• DOI: 10.1007/s10853-019-04013-6
• 发表时间: 2020
• 期刊: Journal of Materials Science
• 影响因子: 4.5
• 作者: M. Gogolin;M.M. Murshed;M. Ende;R. Miletich;T.M. Gesing
• 通讯作者: T.M. Gesing

The microscopic origin of axial negative thermal expansion and negative linear compressibility in alpha- and beta-PbAlBO4

α-和β-PbAlBO4 轴向负热膨胀和负线性压缩性的微观起源

• DOI: 10.1107/s2053273319092921
• 发表时间: 2019
• 期刊: Acta Crystallographica Section A Foundations and Advances
• 作者: M. Gogolin;M.M. Murshed;M. Ende;T. Kremlicka;R. Miletich;T.M. Gesing
• 通讯作者: T.M. Gesing

Thermal anomalies and phase transitions in Pb2Sc2Si2O9 and Pb2In2Si2O9

• DOI: 10.1515/zkri-2021-2046
• 发表时间: 2021-10
• 期刊: Zeitschrift für Kristallographie - Crystalline Materials
• 作者: M. Gogolin;M. Murshed;L. Bayarjargal;D. Klimm;T. Gesing

Elastic, phononic, magnetic and electronic properties of quasi-one-dimensional PbFeBO4

• DOI: 10.1007/s10853-019-03866-1
• 发表时间: 2019-11
• 期刊: Journal of Materials Science
• 影响因子: 4.5
• 作者: M. Curti;M. Curti;M. Murshed;T. Bredow;D. Bahnemann;D. Bahnemann;T. Gesing;C. Mendive