Citation: BAI Ming-Cheng, PAN Ming-Yan, WANG Lin, QI Hong-Ji, WANG Hu. Synthesis, Structure, and Properties of Zintl Phase Compound α-BaZn₂P₂[J]. Chinese Journal of Inorganic Chemistry, ;2018, 34(2): 277-282. doi: 10.11862/CJIC.2018.056 shu

Synthesis, Structure, and Properties of Zintl Phase Compound α-BaZn₂P₂

BAI Ming-Cheng ^1,2 ,
PAN Ming-Yan ² ,
WANG Lin ^1,, ,
QI Hong-Ji ² ,
WANG Hu ²

1.
School of Materials Science and Engineering, Shanghai University, Shanghai 200444, China
2.
Key Laboratory of Materials for High Power Laser, Shanghai Institute of Optics and Fine Mechanics, Chinese Academy of Sciences, Shanghai 201800, China

Corresponding author: WANG Lin, wanglinn@shu.edu.cn
Received Date: 8 September 2017
Revised Date: 22 December 2017

Figures(5)

A Zintl phase compound α-BaZn₂P₂, was synthesized through the high-temperature Sn-flux reaction. Single-crystal X-ray diffraction was used to accurately determine its structure, which is similar to α-BaCu₂S₂-type structure (Pnma). The cell parameters of α-BaZn₂P₂ are a=0.976 78(5) nm, b=0.413 34(2) nm, c=1.060 55(5) nm. Unlike high-temperature-phase β-BaZn₂P₂, which has a layer structure, low-temperature-phase α-BaZn₂P₂ has a three-dimensional network structure, where ZnP₄ tetrahedra form an anion frame by sharing sides or vertices, with Ba²⁺ cations residing within. The band structure and state density of the compound were calculated using density functional theory. The results indicate that the compound is a narrow-bandgap semiconductor (E_g=0.4 eV). In addition, differential scanning calorimetry and temperature-dependent XRD results show that α-BaZn₂P₂ decomposes into binary phases like Ba₄P₅ and ZnP₄ at high temperatures.
- Zintl phase compound,
- phosphorus compounds,
- crystal structure,
- electronic structure
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通讯作者: 陈斌, bchen63@163.com

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Synthesis, Structure, and Properties of Zintl Phase Compound α-BaZn₂P₂