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Zintl‐Phase Sr 3 LiAs 2 H: Crystal Structure and Chemical Bonding Analysis by the Electron Localizability Approach
Author(s) -
Feng XianJuan,
Prots Yurii,
Bobnar Matej,
Schmidt Marcus Peter,
Schnelle Walter,
Zhao JingTai,
Grin Yuri
Publication year - 2015
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.201501236
Subject(s) - crystal structure , crystallography , strontium , zintl phase , chemistry , diamagnetism , metal , hydrogen , crystal (programming language) , materials science , physics , organic chemistry , quantum mechanics , magnetic field , computer science , programming language
The compound Sr 3 LiAs 2 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 oP 28; a = 12.0340(7), b = 4.4698(2), c = 12.5907(5) Å; V = 677.2(1) Å 3 ; R F = 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 Sr 3 LiAs 2 H the metal atoms are arranged in a Gd 3 NiSi 2 ‐type motif, whereas the hydrogen atoms are arranged in a distorted tetrahedral environment formed by strontium. The calculated band structure revealed that Sr 3 LiAs 2 H is a semiconductor, which is in agreement with its diamagnetic behavior. Thus, Sr 3 LiAs 2 H is considered as a (charge‐balanced) Zintl phase.