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- Title
Zintl-Phase Sr<sub>3</sub>LiAs<sub>2</sub>H: Crystal Structure and Chemical Bonding Analysis by the Electron Localizability Approach.
- Authors
Feng, Xian ‐ Juan; Prots, Yurii; Bobnar, Matej; Schmidt, Marcus Peter; Schnelle, Walter; Zhao, Jing ‐ Tai; Grin, Yuri
- Abstract
The compound Sr3LiAs2H 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) Å3; 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 Sr3LiAs2H the metal atoms are arranged in a Gd3NiSi2-type motif, whereas the hydrogen atoms are arranged in a distorted tetrahedral environment formed by strontium. The calculated band structure revealed that Sr3LiAs2H is a semiconductor, which is in agreement with its diamagnetic behavior. Thus, Sr3LiAs2H is considered as a (charge-balanced) Zintl phase.
- Subjects
STRONTIUM compounds; CHEMICAL bonds; LITHIUM; ARSENIC; X-ray diffraction
- Publication
Chemistry - A European Journal, 2015, Vol 21, Issue 41, p14471
- ISSN
0947-6539
- Publication type
Article
- DOI
10.1002/chem.201501236