Struktur-Eigenschaftsbeziehungen Mullit-ähnlicher Verbindungen mit einsamen Elektronenpaaren

具有孤对电子的类莫来石化合物的构效关系

• 批准号: 183464377
• 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: 2010
• 资助国家: 德国
• 起止时间: 2009-12-31 至 2017-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/183464377?language=en
• 关键词: Struktur; Eigenschaftsbeziehungen; Mullit; hnlicher; Verbindungen

In this project, similarities and differences in crystal structure and structure controlled property values of mullite-type compounds carrying a lone-electron pair (LEP) should be worked out. The structural characterization will be carried out by diffraction methods, the structural short range order and effects using spectroscopic methods. These compounds provide a good model system to investigate phases with and without LEPs. The stereochemical distortion of the cation coordination should influence a number of physicochemical properties like the thermal or mechanical behavior of the phases. It should be proven how far properties could be modified while changing the structural modification of mullite-type compounds as well as the possibility to create new phases with different forms of connectivity. Structurally important questions are the deformation and distortion of the octahedral chains as well as the interconnecting building units with respect to the stereochemical activity of the LEPs. An important scientific development is expected comparing the experimental results with the analysis results of quantum chemical modeling. These DFT calculations are used to describe the influence of the LEP on one hand and enable a detail interpretation of infrared on Raman spectra on the other hand.

本计画主要研究具有孤电子对的莫来石型化合物的晶体结构与结构控制性质的异同。将通过衍射方法进行结构表征，使用光谱方法进行结构短程有序和效应。这些化合物提供了一个很好的模型系统，以研究阶段与LEPs和没有。阳离子配位的立体化学畸变应该影响许多物理化学性质，如相的热或机械行为。应该证明在改变莫来石型化合物的结构改性的同时，可以在多大程度上改变性能，以及创造具有不同连接形式的新相的可能性。结构上重要的问题是八面体链的变形和扭曲，以及相互连接的建筑单位相对于LEPs的立体化学活性。将实验结果与量子化学模型的分析结果进行比较，是一项重要的科学发展。这些DFT计算被用来描述的LEP的影响，一方面，使详细的解释红外拉曼光谱的另一方面。

项目成果

Thermal behavior of mullite between 4 K and 1320 K

• DOI: 10.1111/jace.15028
• 发表时间: 2017-11-01
• 期刊: JOURNAL OF THE AMERICAN CERAMIC SOCIETY
• 影响因子: 3.9
• 作者: Murshed, Mohammad Mangir;Sehovic, Malik;Gesing, Thorsten M.
• 通讯作者: Gesing, Thorsten M.

Structural properties of mullite-type Pb(Al1–xMnx)BO4

莫来石型Pb(Al1âxMnx)BO4的结构性质

• DOI: 10.1524/zkri.2013.1640
• 发表时间: 2013
• 期刊: Zeitschrift für Kristallographie - Crystalline Materials
• 作者: Gesing;Mendive;Hansmann;Nénert;Kalita;P- E. Linpinska;A. L. Cornelius;Murshed
• 通讯作者: Murshed

Transition-metal substitution in PbAlBO4: Synthesis, structural and spectroscopic studies of manganese containing phases

PbAlBO4 中的过渡金属取代：含锰相的合成、结构和光谱研究

• DOI: 10.1016/j.materresbull.2012.03.014
• 发表时间: 2012
• 期刊: Materials Research Bulletin
• 影响因子: 5.4
• 作者: Murshed;Fischer;Gesing;Th. M.
• 通讯作者: Th. M.

Mechanical properties of multiferroic Bi2Mn4O10: Full set of elastic constants determined by inelastic neutron scattering

多铁性 Bi2Mn4O10 的机械性能：由非弹性中子散射确定的全套弹性常数

• DOI: 10.1002/pssb.201552670
• 发表时间: 2016
• 期刊: physica status solidi (b)
• 作者: Ziegler;Gibhardt;Murshed;Gesing;Eckhold
• 通讯作者: Eckhold

Temperature-dependent structural studies of mullite-type Bi2Fe4O9

• DOI: 10.1016/j.jssc.2012.08.062
• 发表时间: 2013-01
• 期刊: Journal of Solid State Chemistry
• 影响因子: 3.3
• 作者: M. Murshed;G. Nénert;M. Burianek;L. Robben;M. Mühlberg;H. Schneider;R. Fischer;T. Gesing