合成和表征Na4Si2Se6-tP24和Na4Si2Se6-oP48,两个多态体具有不同的阳离子结构
Franziska Kamm1, Florian Pielnhofer1, Marc Schlosser1
1Institut für Anorganische Chemie, Universität Regensburg, 93053 Regensburg, Germany.
Inorganic chemistry
|June 29, 2023
概括
合成了两种新的单酸多态 (Na4Si2Se6),表现出不同的晶体结构和类似的能量. 低温阶段显示出对固态应用的有希望的离子导电性.
科学领域:
- 固态化学和材料科学 固态化学和材料科学
- 结晶学和结构特征学.
- 计算材料建模和离子导电.
背景情况:
- 探索新型无机化合物,在储能方面有潜在的应用.
- 了解复杂的素化物中的结构属性关系.
研究的目的:
- 合成和描述单酸盐 (Na4Si2Se6) 的新多态体.
- 研究这些新材料的结构,能量和导电性质.
主要方法:
- 固态合成反应 固态合成反应.
- 单晶和粉末X射线衍射用于结构确定.
- 密度函数理论 (DFT) 建模用于能量比较.
- 阻抗光谱用于离子导电性测量.
主要成果:
- 两个新型多态,Na4Si2Se6tP24 (四边形) 和NaSi2Se6oP48 (正方形),已经成功合成.
- 这两种多态体都代表了新的结构类型,具有独特的结构动机 (孤立的Si2Se6单位与1D链).
- DFT计算表明多态体在能量上非常接近 (ΔE = 3.4 kJ/mol).
- Na4Si2Se6oP48相表现出离子导电性 (在200°C时的σ光谱高达6.8×10−6 S/cm),激活能量为0.54 eV.
结论:
- 两个新的Na4Si2Se6多态体的合成和表征扩大了已知的基酸盐的结构多样性.
- 密切的能量接近表明相互转换或发现其他相关阶段的潜力.
- 在Na4Si2Se6-oP48多态体中观察到的离子导电性突显了其作为固体电解质材料的潜力.
更多相关视频
06:35Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates
Published on: February 15, 2016
8.2K
12:30Synthesis of a Thiol Building Block for the Crystallization of a Semiconducting Gyroidal Metal-sulfur Framework
Published on: April 9, 2018
9.1K
相关概念视频
02:42Ionic Crystal Structures
14.5K
Ionic crystals consist of two or more different kinds of ions that usually have different sizes. The packing of these ions into a crystal structure is more complex than the packing of metal atoms that are the same size.
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
Most monatomic ions behave as charged spheres, and their attraction for ions of opposite charge is the same in every direction. Consequently, stable structures for ionic compounds result (1) when ions of one charge are surrounded by as many ions as possible of the opposite...
14.5K
02:34Structural Isomerism
19.5K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
Isomers are different chemical species that have the same chemical formula. Structural isomerism of coordination compounds can be divided into two subcategories, the linkage isomers and coordination-sphere isomers.
Linkage isomers occur when the coordination compound contains a ligand that can bind to the transition metal center through two different atoms. For example, the CN− ligand can bind through the carbon atom or through the nitrogen atom. Similarly, SCN− can...
19.5K
02:52Stereoisomerism
12.2K
Isomerism in Complexes
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
Isomers are different chemical species that have the same chemical formula.
Transition metal complexes often exist as geometric isomers, in which the same atoms are connected through the same types of bonds but with differences in their orientation in space. Coordination complexes with two different ligands in the cis and trans positions from a ligand of interest form isomers. For example, the octahedral [Co(NH3)4Cl2]+ ion has two isomers (Figure 1) In the cis...
12.2K
02:30Chirality at Nitrogen, Phosphorus, and Sulfur
5.8K
Chirality is most prevalent in carbon-based tetrahedral compounds, but this important facet of molecular symmetry extends to sp3-hybridized nitrogen, phosphorus and sulfur centers, including trivalent molecules with lone pairs. Here, the lone pair behaves as a functional group in addition to the other three substituents to form an analogous tetrahedral center that can be chiral.
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
A consequence of chirality is the need for enantiomeric resolution. While this is theoretically possible for all...
5.8K
02:42Valence Bond Theory
8.8K
Coordination compounds and complexes exhibit different colors, geometries, and magnetic behavior, depending on the metal atom/ion and ligands from which they are composed. In an attempt to explain the bonding and structure of coordination complexes, Linus Pauling proposed the valence bond theory, or VBT, using the concepts of hybridization and the overlapping of the atomic orbitals. According to VBT, the central metal atom or ion (Lewis acid) hybridizes to provide empty orbitals of suitable...
8.8K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
43.1K
Tetrahedral Complexes
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
Crystal field theory (CFT) is applicable to molecules in geometries other than octahedral. In octahedral complexes, the lobes of the dx2−y2 and dz2 orbitals point directly at the ligands. For tetrahedral complexes, the d orbitals remain in place, but with only four ligands located between the axes. None of the orbitals points directly at the tetrahedral ligands. However, the dx2−y2 and dz2 orbitals (along the Cartesian axes) overlap with the ligands less than the dxy,...
43.1K