“XA6” octahedra influencing the arrangement of anionic groups and optical properties in inverse-perovskite [B6O10]XA3 (X = Cl, Br; A = alkali metal)
Literature Information
Zhihua Yang, Bin Yang, Shilie Pan
Exploring the effect of microscopic units, which set up the perovsikte framework, is of importance for material design. In this study, a series of borate halides with inverse-perovskite structures [B6O10]XA3 (X = Cl, Br; A = alkali metal) have been studied. It was revealed that the distortion and volume of XA6 octahedra influence the arrangement of anionic groups, which leads to the flexibility of the perovskite-related framework and differences in optical properties. Under the structural control scheme, the structure of Rb3B6O10Cl was predicted. The stability of the predicted structure was confirmed by an ab initio density functional theory-based method. The calculation shows Rb3B6O10Cl has a short UV cutoff edge of less than 200 nm, a moderate birefringence and a large second harmonic generation response.
Recommended Journals

Chinese Journal of Chemistry

Heteroatom Chemistry

Topics in Catalysis

Acta Metallurgica Sinica-English Letters

Electroanalysis

Biocatalysis and Biotransformation

Bioorganic & Medicinal Chemistry Letters

Bioorganic & Medicinal Chemistry

Herald of the Russian Academy of Sciences

Journal of the Indian Institute of Science
Related Literature
A novel multicomponent quadruple/double quadruple domino reaction: highly efficient synthesis of polyheterocyclic architectures
Manickam Bakthadoss, Srinivasan Jayakumar, Selvakumar Raman, Anthonisamy Devaraj, Duddu S. Sharada
DOI: 10.1039/C8OB02970A
Mitsunobu-initiated cascade cyclization of p-quinamines and 2-furanylmethanols: highly regio- and diastereoselective synthesis of functionalized hydrobenzo[c,d]indoles
Bo Cao, Yin Wei
DOI: 10.1039/C9OB00585D
Ruthenium(ii)-catalyzed acyloxylation of the ortho-C–H bond in 2-aroyl-imidazoles with carboxylic acids‡
Chen-an Wang, Naoto Chatani
DOI: 10.1039/D0QO00920B
Insights into the thioamidation of thiopeptins to enhance the understanding of the biosynthetic logic of thioamide-containing thiopeptides
Yuqing Li, Qingfei Zheng, Dandan Chen
DOI: 10.1039/C9OB00402E
Reaction condition controlled nickel(ii)-catalyzed C–C cross-coupling of alcohols
Meng-Juan Zhang, David J. Young, Hai-Yan Li
DOI: 10.1039/C9OB00418A
A facile one pot synthesis of thiazolo[3,2-a]benzimidazole and pyran fused polyheterocyclic scaffolds
Arumugam Mariappan, Kandasamy Rajaguru, Shanmugam Muthusubramanian, Nattamai Bhuvanesh
DOI: 10.1039/C9OB00300B
Kinetic resolution of 2H-azirines via Cu(i)-catalyzed asymmetric 1,3-dipolar cycloaddition of azomethine ylides
Hua Deng, Tian-Tian Liu, Zheng-Dong Ding, Wu-Lin Yang, Xiaoyan Luo
DOI: 10.1039/D0QO00789G
The synthesis of cyanoformamides via a CsF-promoted decyanation/oxidation cascade of 2-dialkylamino-malononitriles‡
Lin-Sheng Lei, Cao-Gen Xue, Xue-Tao Xu, Da-Ping Jin, Wen Bao, Huan Liang, Kun Zhang, Abdullah M. Asiri
DOI: 10.1039/C9OB00510B
Selective azide–alkyne cycloaddition reactions of azidoalkylated calixarenes
Alexander Gorbunov, Julia Kuznetsova, Ilya Deltsov, Anastasia Molokanova, Dmitry Cheshkov, Stanislav Bezzubov, Vladimir Kovalev, Ivan Vatsouro
DOI: 10.1039/D0QO00650E
Catalyst-free direct cross-dehydrogenative coupling of imidazoheterocycles with glyoxal hydrates: an efficient approach to 1,2-diketones
Tao Guo, Xiang-Heng Fu, Miao Zhang, Yu-Liu Li, Yong-Cheng Ma
DOI: 10.1039/C9OB00095J
You might also like
Is 2-(2-chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) safe?
2-(2-Chloroacetamido)-3-phenylpropanoic acid (CAS: 7765-11-9) is generally consi...
Is 2-(Benzyloxy)-5-bromobenzoic acid (CAS: 62176-31-2) safe?
2-(Benzyloxy)-5-bromobenzoic acid can be handled safely if appropriate precautio...
What is (4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride (CAS: 1159825-48-5)?
(4-Methyl-1,2,5-oxadiazol-3-yl)methanamine hydrochloride is a chemical compound ...
What is 2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54-7)?
2-(5-Hexylthiophen-2-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CAS: 917985-54...
Are there alternatives to 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS: 102771-26-6) in synthesis?
While 4-(8-Methyl-9H-1,3-dioxolo[4,5-h][2,3]benzodiazepin-5-yl)benzenamine (CAS:...
What is the market or research trend for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine-6-carboxylate (CAS: 851376-80-2)?
The market for tert-butyl 3-hydroxy-4,5,7,8-tetrahydro-2H-pyrazolo[3,4-d]azepine...
How should waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) be handled?
Waste containing 3,5-Diamino-1H-pyrazole-4-carbonitrile (CAS: 6844-58-2) should ...
How is (6-Fluoro-3-pyridinyl)boronic acid (CAS: 351019-18-6) typically synthesized?
(6-Fluoro-3-pyridinyl)boronic acid can be synthesized through the reaction of 6-...
What industries use Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9)?
Dibenzyl carbonimidoylbiscarbamate (CAS: 10065-79-9) finds applications in vario...
What is the market or research trend for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4)?
The market for (beta,beta,2,3,4,5,6-~2~H_7_)Phenylalanine (CAS: 74228-83-4) is g...
Source Journal
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

![Ethyl thieno[3,2-f]quinoline-2-carboxylate structure Ethyl thieno[3,2-f]quinoline-2-carboxylate structure](https://static.chemtradehub.com/structs/299/29948-26-3-f62b.webp)


![3,7-Di(1,1':3',1''-terphenyl-5'-yl)-10,11,12,13-tetrahydrodiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-5-ol 5-oxide structure 3,7-Di(1,1':3',1''-terphenyl-5'-yl)-10,11,12,13-tetrahydrodiindeno[7,1-de:1',7'-fg][1,3,2]dioxaphosphocin-5-ol 5-oxide structure](https://static.chemtradehub.com/structs/135/1352810-38-8-3f10.webp)