Complex interplay of interatomic bonding in a multi-component pyrophosphate crystal: K2Mg (H2P2O7)2·2H2O.

ABSTRACT: The electronic structure and interatomic bonding of pyrophosphate crystal K2Mg (H2P2O7)2·2H2O are investigated for the first time showing complex interplay of different types of bindings. The existing structure from single-crystal X-ray diffraction is not sufficiently refined, resulting in unrealistic short O─H bonds which is rectified by high-precision density functional theory (DFT) calculation. K2Mg (H2P2O7)2·2H2O has a direct gap of 5.22 eV and a small electron effective mass of 0.14 me. Detailed bond analysis between every pair of atoms reveals the complexity of various covalent, ionic, hydrogen bonding and bridging bonding and their sensitive dependence on structural differences. The K--O bonds are much weaker than Mg--O bonds and contributions from the hydrogen bonds are non-negligi

SUBMITTER: Adhikari P 

PROVIDER: S-EPMC5750006 | biostudies-literature | 2017 Dec

REPOSITORIES: biostudies-literature