The nitridoborate nitrides Mg3[BN2]N and Ca3[BN2]N - electronic structure and chemical bonding

被引：2

作者：

Matar, Samir F. ^{[2
]}

Al Alam, Adel F. ^{[3
]}

Poettgen, Rainer ^{[1
]}

机构：

[1] Univ Munster, Inst Anorgan & Analyt Chem, Corrensstr 30, D-48149 Munster, Germany

[2] Univ Bordeaux, CNRS, ICMCB, 87 Ave Docteur Albert Schweitzer, F-33600 Pessac, France

[3] Holy Spirit Univ Kaslik USEK, CSR USEK, POB 446 Jounieh, Mt Lebanon, Lebanon

来源：

ZEITSCHRIFT FUR NATURFORSCHUNG SECTION B-A JOURNAL OF CHEMICAL SCIENCES | 2017年 / 72卷 / 06期

关键词：

chemical bonding; electronic structure; nitride; nitridoborate; CUBIC BORON-NITRIDE; BRILLOUIN-ZONE INTEGRATIONS; AUGMENTED-WAVE METHOD; VIBRATIONAL-SPECTRA; SOLID-STATE; CRYSTAL; SYSTEM; CHEMISTRY; MG3BN3; ANION;

D O I：

10.1515/znb-2017-0035

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The nitridoborates Mg-3[BN2]N (P6(3)/mmc) and Ca-3[BN2]N (P4/mmm) are electron-precise compounds with discrete linear [BN2](3-) and isolated N3- anions. Electronic structure calculations reveal pronounced B-N bonding within the [BN2](3-) units with more covalent Mg-N vs. Ca-N bonding. Total energy calculation for hexagonal normal-pressure Mg-3[BN2]N, orthorhombic high-pressure Mg-3[BN2]N and a hypothetical Ca-3[BN2]N-type tetragonal Mg-3[BN2]N modification revealed that the hexagonal modification is the ground state structure. The band structure for orthorhombic high-pressure Mg-3[BN2]N indicates a substantial metallization (delocalization in the high-pressure regime). This peculiar result calls for a reinvestigation of high-pressure Mg-3[BN2]N under different high-pressure high-temperature conditions along with physical property studies.

引用

页码：433 / 439

页数：7

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