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제112회 대한화학회 학술발표회, 총회 및 기기전시회 안내 The Series of Novel Rare-Earth Metal Containing Phosphides: RELi1+xCu2-yP2-x+y (RE = La, Nd and Gd)

2013년 8월 29일 16시 56분 29초
INOR.P-225 이곳을 클릭하시면 발표코드에 대한 설명을 보실 수 있습니다.
10월 16일 (수요일) 16:00~19:00
저자 및
장은영, 유태수*
충북대학교 화학과, Korea

Three quaternary rare-earth metal phosphides RELi1+xCu2-yP2-x+y (RE = La, Nd, Gd) have been successfully synthesized with a potential thermoelectric application in mind. The high temperature synthetic method using Nb-ampoules was exploited, and the crystal structures were characterized by powder and single crystal X-ray diffractions. They adopt the trigonal LaLi3Sb2-type structure (space group P3-m1, Pearson symbol hP6) with the mixed-occupation of Cu and P at the 2d site. The lattice parameters are as follows: a = 4.0967(15) Å, c = 6.7961(32) Å for LaLiCu1.53P2.47, a = 4.0614(1) Å, c = 6.7023(3) Å for NdLiCu1.23P2.77, and a = 4.0240(2) Å, c = 6.5966(4) Å for GdLi1.16Cu1.07P2.78. The crystal structure of RELi1+xCu2-yP2-x+y can be described as a combination of the 2-dimensional (2D) layers of [Li1+xCu2-yP2-x+y] and the space-filling cations located between 2D layers. In particular, the layered structure can further be considered as an assembly of two puckered hexagonal layers including Cu/P and P connected along the c-axis direction. The voids located in between double corrugated hexagonal layers are occupied by Li atom, and the cationic site is surrounded by three Cu/P mixed-sites and three P atoms forming a distorted-octahedral environment. Theoretical investigations have been conducted based on a structural model with an ideal composition of NdLiCuP3 using TB-LMTO-ASA method. Electronic structure was further studied based on the analyses of DOS and COHP curves.