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The nitridoborates Mg 3 [BN 2 ]N ( P 6 3 / mmc ) and Ca 3 [BN 2 ]N ( P 4/ mmm ) are electron-precise compounds with discrete linear [BN 2 ] 3−  and isolated N 3−  anions. Electronic structure calculations reveal pronounced B–N bonding within the [BN 2 ] 3−  units with more covalent Mg–N vs. Ca–N bonding. Total energy calculation for hexagonal normal-pressure Mg 3 [BN 2 ]N, orthorhombic high-pressure Mg 3 [BN 2 ]N and a hypothetical Ca 3 [BN 2 ]N-type tetragonal Mg 3 [BN 2 ]N modification revealed that the hexagonal modification is the ground state structure. The band structure for orthorhombic high-pressure Mg 3 [BN 2 ]N indicates a substantial metallization (delocalization in the high-pressure regime). This peculiar result calls for a reinvestigation of high-pressure Mg 3 [BN 2 ]N under different high-pressure high-temperature conditions along with physical property studies.

The nitridoborate nitrides Mg 3 [BN 2 ]N and Ca 3 [BN 2 ]N – electronic structure and chemical bonding