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제124회 대한화학회 학술발표회, 총회 및 기기전시회 안내 Investigation of the Driving Force for the Phase-Transition in the Ca2-xRExCdSb2 (M = Yb, Eu; 0.11(1) ≤ x ≤ 1.36(2)) System

2019년 8월 29일 16시 37분 53초
INOR.P-124 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 17일 (목요일) 11:00~12:30
Inorganic Chemistry
저자 및
Ki Won Kim, Tae-Soo You*
Department of Chemistry, Chungbuk Natioanl University, Korea
Total nine of the quaternary Zintl compounds belonging to the Ca2-xRExCdSb2 (RE = Yb, Eu; 0.11(1) ≤ x ≤ 1.36(2)) system have been synthesized by the Pb metal-flux method and characterized by powder and single crystal X-ray diffractions analyses. The title compounds show two similar but slightly different crystal structures, which are the Ca2CdSb2- and Yb2CdSb2-type. In particular, we observed the phase transition from the Ca2CdSb2- to Yb2CdSb2-type depending upon an amount or a type of substituents in the title system. In addition, during the investigation, we observed a particular cationic site-preference over two available sites. To understand the driving force for this phase-transition and the cationic site preference, a series of the TB-LMTO calculations was conducted, and the resultant DOS, COHP, and ELF were thoroughly interrogated. According to COHP analyses, the observed phase-transition is triggered by the energetically unfavorable cation interactions in the Yb-rich Ca2CdSb2-type phase, and the site-preference can be explained by the QVAL of the particular cationic sites based on the electronegativity of each atomic site.