Ba12 [BN2 ]6.67 H4:一个充满化酸盐阳离子的无序抗斯库特鲁迪特
Sophia L Wandelt1, Alexander Mutschke2,3, Dmitry Khalyavin4
1Department of Chemistry, University of Munich (LMU), Butenandtstr. 5-13, 81377, Munich, Germany.
Angewandte Chemie (International ed. in English)
|December 5, 2023
概括
研究人员发现了一种新的非金属填充的抗滑铁石,Ba12 [BN2 ]6.67 H4. 这种化合物具有独特的3D网络的和化原子与[BN2]单位.
科学领域:
- 固态化学 固态化学
- 无机化学 无机化学 无机化学
- 材料科学是一种材料科学.
背景情况:
- 斯库特鲁迪特是一种具有多样性结构的化合物,通常是金属的.
- 填充和部分填充的 skutterudites 是重要的研究兴趣.
- 非金属 skutterudite 类型为材料勘探提供了新的途径.
研究的目的:
- 为了合成和表征一种新的非金属填充抗skutterudite.
- 为了阐明新化合物的晶体结构和结合.
- 为了研究Ba12 [BN2 ]6.67 H4的电子结构和特性.
主要方法:
- 使用亚化,化和化的固态反应.
- 单晶X射线衍射和中子粉衍射用于结构确定.
- 神奇的角度旋转 (MAS) NMR光谱 (H和B) 和振动光谱用于结构验证.
- 量子化学计算用于电子结构分析.
主要成果:
- 成功合成了Ba12 [BN2 ]6.67 H4,这是一个非金属填充的抗滑铁石.
- 用HBa6八面体和Ba12二面体的3D网络确定立方晶体结构 (空间组Im).
- 在icosahedra和间隙中识别轻微曲的[BN2]3-单位.
- 实验光谱数据和量子化学计算证实了拟议的结构和电子特性.
结论:
- Ba12 [BN2 ]6.67 H4 代表了一类新的非金属抗滑鼠石.
- 该化合物的独特结构,涉及,,和,是完全的特征.
- 这一发现为探索基于反斯库特鲁迪特框架的新功能材料开辟了可能性.
相关概念视频
02:42Ionic Crystal Structures
14.4K
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...
14.4K
02:46Crystal Field Theory - Tetrahedral and Square Planar Complexes
42.7K
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,...
42.7K
02:58Crystal Field Theory - Octahedral Complexes
26.6K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.6K
02:42Valence Bond Theory
8.6K
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...
8.6K
03:46Qualitative Analysis
22.4K
For solutions containing mixtures of different cations, the identity of each cation can be determined by qualitative analysis. This technique involves a series of selective precipitations with different chemical reagents, each reaction producing a characteristic precipitate for a specific group of cations. Metal ions within a group are further separated by varying the pH, heating the mixture to redissolve a precipitate, or adding other reagents to form complex ions.
For instance, group IV...
For instance, group IV...
22.4K
02:55Exceptions to the Octet Rule
28.3K
Many covalent molecules have central atoms that do not have eight electrons in their Lewis structures. These molecules fall into three categories:
28.3K