Zintl-phase Sr3LiAs2H: crystal structure and chemical bonding analysis by the electron localizability approach.
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.
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden (Germany).
Xian-Juan
XJ
Feng
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden (Germany).
Yurii
Y
Prots
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden (Germany).
Matej
M
Bobnar
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden (Germany).
Marcus Peter
MP
Schmidt
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden (Germany).
Walter
W
Schnelle
School of Materials Science and Engineering, Shanghai University, Shangda Rd. 99, 200444 Shanghai (P. R. China).
Jing-Tai
JT
Zhao
Max-Planck-Institut für Chemische Physik fester Stoffe, Nöthnitzer Str. 40, 01187 Dresden (Germany). grin@cpfs.mpg.de.
Yuri
Y
Grin
Zintl phases; chemical bonding; electron localizability indicators; hydrogen