Synthesis, structural characterization, and electronic structure of the novel Zintl phase Ba2ZnP2.,Acta Crystallographica Section C

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Synthesis, structural characterization, and electronic structure of the novel Zintl phase Ba2ZnP2.
Acta Crystallographica Section C ( IF 0.7 ) Pub Date : 2020-08-10 , DOI: 10.1107/s2053229620010827
Adam Balvanz ₁ , Sviatoslav Baranets ₁ , Svilen Bobev ₁

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The novel Zintl phase dibarium zinc diphosphide (Ba₂ZnP₂) was synthesized for the first time. This was accomplished using the Pb flux technique, which allowed for the growth of crystals of adequate size for structural determination via single‐crystal X‐ray diffraction methods. The Ba₂ZnP₂ compound was determined to crystallize in a body‐centered orthorhombic space group, Ibam (No. 72). Formally, this crystallographic arrangement belongs to the K₂SiP₂ structure type. Therefore, the structure can be best described as infinite [ZnP₂]⁴⁻ polyanionic chains with divalent Ba²⁺ cations located between the chains. All valence electrons are partitioned, which conforms to the Zintl–Klemm concept and suggests that Ba₂ZnP₂ is a valence‐precise composition. The electronic band structure of this new compound, computed with the aid of the TB–LMTO–ASA code, shows that Ba₂ZnP₂ is an intrinsic semiconductor with a band gap of ca 0.6 eV.

中文翻译：

新型Zintl相Ba2ZnP2的合成，结构表征和电子结构。

首次合成了新型的Zintl相二磷酸二钡锌（Ba ₂ ZnP ₂）。这是使用Pb助熔剂技术完成的，该技术允许通过单晶X射线衍射方法生长出足够大小的晶体，以便进行结构确定。已确定Ba ₂ ZnP ₂化合物在以人体为中心的正交空间群Ibam（第72号）中结晶。从形式上讲，这种晶体学排列属于K ₂ SiP ₂结构类型。因此，该结构可以最好地描述为具有二价Ba的无限[ZnP ₂ ] ⁴⁻聚阴离子链位于链之间的^2+个阳离子。所有价电子均被分配，这符合Zintl–Klemm概念，并表明Ba ₂ ZnP ₂是价精确的组成。这个新的化合物的电子能带结构，与所述TB-LMTO-ASA代码来帮助计算，示出了按照Ba ₂ ZNP ₂是本征半导体带的带隙CA 0.6电子伏特。

更新日期：2020-08-10

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