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Synthesis, structural characterization, and electronic structure of the novel Zintl phase Ba 2 ZnP 2
Author(s) -
Balvanz Adam,
Baranets Sviatoslav,
Bobev Svilen
Publication year - 2020
Publication title -
acta crystallographica section c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.304
H-Index - 17
ISSN - 2053-2296
DOI - 10.1107/s2053229620010827
Subject(s) - zintl phase , orthorhombic crystal system , crystallography , chemistry , crystal structure , valence electron , band gap , valence (chemistry) , electronic structure , electronic band structure , phase (matter) , divalent , materials science , electron , condensed matter physics , computational chemistry , optoelectronics , physics , organic chemistry , quantum mechanics
The novel Zintl phase dibarium zinc diphosphide (Ba 2 ZnP 2 ) 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 Ba 2 ZnP 2 compound was determined to crystallize in a body‐centered orthorhombic space group, Ibam (No. 72). Formally, this crystallographic arrangement belongs to the K 2 SiP 2 structure type. Therefore, the structure can be best described as infinite [ZnP 2 ] 4− polyanionic chains with divalent Ba 2+ cations located between the chains. All valence electrons are partitioned, which conforms to the Zintl–Klemm concept and suggests that Ba 2 ZnP 2 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 Ba 2 ZnP 2 is an intrinsic semiconductor with a band gap of ca 0.6 eV.