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Media type:
E-Article
Title:
The nitridoborate nitrides Mg3[BN2]N and Ca3[BN2]N – electronic structure and chemical bonding
Contributor:
Matar, Samir F.;
Al Alam, Adel F.;
Pöttgen, Rainer
Published:
Walter de Gruyter GmbH, 2017
Published in:
Zeitschrift für Naturforschung B, 72 (2017) 6, Seite 433-439
Language:
English
DOI:
10.1515/znb-2017-0035
ISSN:
1865-7117;
0932-0776
Origination:
Footnote:
Description:
Abstract The nitridoborates Mg3[BN2]N (P63/mmc) and Ca3[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 Mg3[BN2]N, orthorhombic high-pressure Mg3[BN2]N and a hypothetical Ca3[BN2]N-type tetragonal Mg3[BN2]N modification revealed that the hexagonal modification is the ground state structure. The band structure for orthorhombic high-pressure Mg3[BN2]N indicates a substantial metallization (delocalization in the high-pressure regime). This peculiar result calls for a reinvestigation of high-pressure Mg3[BN2]N under different high-pressure high-temperature conditions along with physical property studies.