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The nitridoborate nitrides Mg3[BN2]N and Ca3[BN2]N – electronic structure and chemical bonding
| hal.structure.identifier | Institut de Chimie de la Matière Condensée de Bordeaux [ICMCB] | |
| dc.contributor.author | MATAR, Samir F. | |
| hal.structure.identifier | Faculté des Sciences et de Génie Informatique | |
| dc.contributor.author | AL ALAM, Adel F. | |
| hal.structure.identifier | Institut für Anorganische und Analytische Chemie | |
| dc.contributor.author | PÖTTGEN, Rainer | |
| dc.date.issued | 2017 | |
| dc.identifier.issn | 0932-0776 | |
| dc.description.abstractEn | 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. | |
| dc.language.iso | en | |
| dc.publisher | Verlag der Zeitschrift Fuer Naturforschung | |
| dc.subject.en | chemical bonding | |
| dc.subject.en | electronic structure | |
| dc.subject.en | nitride | |
| dc.subject.en | nitridoborate | |
| dc.title.en | The nitridoborate nitrides Mg3[BN2]N and Ca3[BN2]N – electronic structure and chemical bonding | |
| dc.type | Article de revue | |
| dc.identifier.doi | 10.1515/znb-2017-0035 | |
| dc.subject.hal | Chimie/Matériaux | |
| bordeaux.journal | Zeitschrift fur Naturforschung B | |
| bordeaux.page | 433-439 | |
| bordeaux.volume | 72 | |
| bordeaux.issue | 6 | |
| bordeaux.peerReviewed | oui | |
| hal.identifier | hal-01540154 | |
| hal.version | 1 | |
| hal.popular | non | |
| hal.audience | Internationale | |
| hal.origin.link | https://hal.archives-ouvertes.fr//hal-01540154v1 | |
| bordeaux.COinS | ctx_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:journal&rft.jtitle=Zeitschrift%20fur%20Naturforschung%20B&rft.date=2017&rft.volume=72&rft.issue=6&rft.spage=433-439&rft.epage=433-439&rft.eissn=0932-0776&rft.issn=0932-0776&rft.au=MATAR,%20Samir%20F.&AL%20ALAM,%20Adel%20F.&P%C3%96TTGEN,%20Rainer&rft.genre=article |
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