Structure comparison and optical properties of Na7Mg4.5(P2O7)(4): a sodium magnesium phosphate with isolated P2O7 units
Ma, RR (Ma, Ruru)1; Yang, Y (Yang, Yun)1; Pan, SL (Pan, Shilie)1; Sun, YZ (Sun, Yanzhou)1; Yang, ZH (Yang, Zhihua)1
2017
发表期刊NEW JOURNAL OF CHEMISTRY
ISSN1144-0546
卷号41期号:9页码:3399-3404
摘要

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) over bar. The crystal structure of Na7Mg4.5(P2O7)(4) features a parallelogram channel composed of corner/edge-sharing isolated [P2O7] dimers and a Na(2)O-5 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.

DOI10.1039/c6nj03986c
收录类别SCI
WOS记录号WOS:000401530500024
引用统计
文献类型期刊论文
条目标识符http://ir.xjipc.cas.cn/handle/365002/4930
专题中国科学院特殊环境功能材料与器件重点试验室
材料物理与化学研究室
通讯作者Yang, Y (Yang, Yun); Pan, SL (Pan, Shilie)
作者单位1.Chinese Acad Sci, Xinjiang Tech Inst Phys & Chem, Key Lab Funct Mat & Devices Special Environm, Xinjiang Key Lab Elect Informat Mat & Devices, 40-1 South Beijing Rd, Urumqi 830011, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Ma, RR ,Yang, Y ,Pan, SL ,et al. Structure comparison and optical properties of Na7Mg4.5(P2O7)(4): a sodium magnesium phosphate with isolated P2O7 units[J]. NEW JOURNAL OF CHEMISTRY,2017,41(9):3399-3404.
APA Ma, RR ,Yang, Y ,Pan, SL ,Sun, YZ ,&Yang, ZH .(2017).Structure comparison and optical properties of Na7Mg4.5(P2O7)(4): a sodium magnesium phosphate with isolated P2O7 units.NEW JOURNAL OF CHEMISTRY,41(9),3399-3404.
MLA Ma, RR ,et al."Structure comparison and optical properties of Na7Mg4.5(P2O7)(4): a sodium magnesium phosphate with isolated P2O7 units".NEW JOURNAL OF CHEMISTRY 41.9(2017):3399-3404.
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