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M 3 NiAu 5 [M= Na, K]: A Possible All Metal Magnetic Zintl Phase
Author(s) -
Reddy G. Naaresh,
Giri Santanab
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201602063
Subject(s) - alkali metal , metal , phase (matter) , materials science , ion , crystallography , chemistry , metallurgy , organic chemistry
A new all metal magnetic Zintl like ion [NiAu 5 ] 3‐ has been designed based on 18‐electron rule. Within the Density Functional Theory framework, we have shown that the triplet state of [NiAu 5 ] 3‐ is most stable and it remains in the same spin state after forming phases with alkali metal, Na and K. Charge distribution of these phases, Na 3 [NiAu 5 ] and K 3 [NiAu 5 ] reveals that these phases are mimicking Zintl phase.
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