Feng Xian-Juan, Prots Yurii, Bobnar Matej, Schmidt Marcus Peter, Schnelle Walter, Zhao Jing-Tai, Grin Yuri
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden (Germany).
School of Materials Science and Engineering, Shanghai University, Shangda Rd. 99, 200444 Shanghai (P. R. China).
Chemistry. 2015 Oct 5;21(41):14471-7. doi: 10.1002/chem.201501236. Epub 2015 Aug 18.
The compound Sr3 LiAs2 H was synthesized by reaction of elemental strontium, lithium, and arsenic, as well as LiH as hydrogen source. The crystal structure was determined by single-crystal X-ray diffraction: space group Pnma; Pearson symbol oP28; a = 12.0340(7), b = 4.4698(2), c = 12.5907(5) Å; V = 677.2(1) Å(3) ; RF = 0.047 for 1021 reflections and with 36 parameters refined. The positions of the hydrogen atoms were first revealed by the electron localizability indicator and subsequently confirmed by crystal structure refinement. In the crystal structure of Sr3 LiAs2 H the metal atoms are arranged in a Gd3 NiSi2 -type motif, whereas the hydrogen atoms are arranged in a distorted tetrahedral environment formed by strontium. The calculated band structure revealed that Sr3 LiAs2 H is a semiconductor, which is in agreement with its diamagnetic behavior. Thus, Sr3 LiAs2 H is considered as a (charge-balanced) Zintl phase.
化合物Sr₃LiAs₂H通过单质锶、锂、砷以及作为氢源的LiH反应合成。通过单晶X射线衍射确定晶体结构：空间群Pnma；皮尔逊符号oP28；a = 12.0340(7)，b = 4.4698(2)，c = 12.5907(5) Å；V = 677.2(1) ų；对于1021个反射和36个精修参数，RF = 0.047。氢原子的位置首先通过电子定域性指标揭示，随后通过晶体结构精修得到确认。在Sr₃LiAs₂H的晶体结构中，金属原子以Gd₃NiSi₂型 motif排列，而氢原子则排列在由锶形成的扭曲四面体环境中。计算得到的能带结构表明Sr₃LiAs₂H是一种半导体，这与其抗磁性行为一致。因此，Sr₃LiAs₂H被认为是一种（电荷平衡的）津特耳相。
