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Structure comparison and optical properties of Na7Mg4.5(P2O7)4: a sodium magnesium phosphate with isolated P2O7 units

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Abstract

Herein, a sodium magnesium diphosphate, Na7Mg4.5(P2O7)4, was synthesized via a standard solid-state reaction method, and a single crystal X-ray diffraction method was adopted to determine its crystal structure. It was found that it crystallizes in the triclinic system with the space group P[1 with combining macron]. The crystal structure of Na7Mg4.5(P2O7)4 features a parallelogram channel composed of corner/edge-sharing isolated [P2O7] dimers and a Na(2)O5 polyhedra to form a 3D framework. Thermal behaviors indicate that Na7Mg4.5(P2O7)4 congruently melts and IR spectrum shows the existence of the P2O7 groups. Moreover, Na7Mg4.5(P2O7)4 possesses an experimental band gap of 5.90 eV and an ultraviolet (UV) cut-off edge of about 210 nm, which was confirmed via diffuse reflection spectrum. To analyze the contribution of the atomic orbitals to the energy band, band structures and partial density of states (PDOS) of Na7Mg4.5(P2O7)4 have also been reported.

Graphical abstract: Structure comparison and optical properties of Na7Mg4.5(P2O7)4: a sodium magnesium phosphate with isolated P2O7 units

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Publication details

The article was received on 19 Dec 2016, accepted on 21 Mar 2017 and first published on 22 Mar 2017


Article type: Paper
DOI: 10.1039/C6NJ03986C
Citation: New J. Chem., 2017, Advance Article
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    Structure comparison and optical properties of Na7Mg4.5(P2O7)4: a sodium magnesium phosphate with isolated P2O7 units

    R. Ma, Y. Yang, S. Pan, Y. Sun and Z. Yang, New J. Chem., 2017, Advance Article , DOI: 10.1039/C6NJ03986C

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