Be3Ru: Polar Multiatomic Bonding in the Closest Packing of Atoms

被引：10

作者：

Agnarelli, Laura ^{[1
]}

Prots, Yurii ^{[1
]}

Schmidt, Marcus ^{[1
]}

Krnel, Mitja ^{[1
]}

Svanidze, Eteri ^{[1
]}

Burkhardt, Ulrich ^{[1
]}

Leithe-Jasper, Andreas ^{[1
]}

Grin, Yuri ^{[1
]}

机构：

[1] Chem Met Kunde, Max Planck Inst Chem Phys Fester Stoffe, Nothnitzer Str 40, D-01187 Dresden, Germany

来源：

CHEMISTRYOPEN | 2022年 / 11卷 / 06期

关键词：

beryllium; hexagonal closest packing; intermetallic compound; polar multiatomic bonds; ruthenium; ELECTRON LOCALIZATION FUNCTION; SPACE REPRESENTATION; CRYSTAL-STRUCTURES; STABILITY; LOCALIZABILITY;

D O I：

10.1002/open.202200118

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The new phase Be3Ru crystallizes with TiCu3-type structure (space group Pmmn (59), a=3.7062(1) angstrom, b=4.5353(1) angstrom, c=4.4170(1) angstrom), a coloring variant of the hexagonal closest packing (hcp) of spheres. The electronic structure revealed that Be3Ru has a pseudo-gap close to the Fermi level. A strong charge transfer from Be to Ru was observed from the analysis of electron density within the Quantum Theory of Atoms in Molecules (QTAIM) framework and polar three- and four-atomic Be-Ru bonds were observed from the ELI-D (electron localizability indicator) analysis. This situation is very similar to the recently investigated Be5Pt and Be21Pt5 compounds. The unusual crystal chemical feature of Be3Ru is that different charged species belong to the same closest packing, contrary to typical inorganic compounds, where the cationic components are located in the voids of the closest packing formed by anions. Be3Ru is a diamagnet displaying metallic electrical resistivity.

引用

页数：7

共 54 条

[1] WinCSD: software package for crystallographic calculations (Version 4) [J].

Akselrud, Lev ;

Grin, Yuri .

JOURNAL OF APPLIED CRYSTALLOGRAPHY, 2014, 47 :803-805

[2]

Amon, HDB PHYS CHEM RARE E, V59, P93

[3] Interplay of Atomic Interactions in the Intermetallic Semiconductor Be5Pt [J].

Amon, Alfred ;

Svanidze, Eteri ;

Ormeci, Alim ;

Koenig, Marcus ;

Kasinathan, Deepa ;

Takegami, Daisuke ;

Prots, Yurii ;

Liao, Yen-Fa ;

Tsuei, Ku-Ding ;

Tjeng, Liu Hao ;

Leithe-Jasper, Andreas ;

Grin, Yuri .

ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 2019, 58 (44) :15928-15933

[4] Cluster Formation in the Superconducting Complex Intermetallic Compound Be21Pt5 [J].

Amon, Alfred ;

Ormeci, Alim ;

Bobnar, Matej ;

Akselrud, Lev G. ;

Avdeev, Maxim ;

Gumeniuk, Roman ;

Burkhardt, Ulrich ;

Prots, Yurii ;

Hennig, Christoph ;

Leithe-Jasper, Andreas ;

Grin, Yuri .

ACCOUNTS OF CHEMICAL RESEARCH, 2018, 51 (02) :214-222

[5]

Amon E., 2019, ANGEW CHEM, V131, P16075

[6]

[Anonymous], 2016, ANGEW CHEM, V128, P10718

[7]

Anorg, ALLG CHEM

[8] Physical properties of RbAu compound [J].

Aycibin, Murat ;

Dogan, Emel Kilit ;

Gulebaglan, Sinem E. ;

Secuk, M. Nurullah ;

Erdinc, Bahattin ;

Akkus, Harun .

COMPUTATIONAL CONDENSED MATTER, 2014, 1 :32-37

[9]

Bader R. F. W., 1999, ATOMS MOL QUANTUM TH

[10] 8-N Rule and Chemical Bonding in Main-Group MgAgAs-Type Compounds [J].

Bende, David ;

Wagner, Frank R. ;

Grin, Yuri .

INORGANIC CHEMISTRY, 2015, 54 (08) :3970-3978

← 1 2 3 4 5 6 →