TY - JOUR
T1 - Lithium-filled double-deck layered structure of the RELixCu2-yP2 (RE = La, Pr, Nd, Gd, Er; 0.82 ≤ x ≤ 1; 1.19 ≤ y ≤ 1.54) series
T2 - Experimental and theoretical studies
AU - Jang, Eunyoung
AU - Nam, Gnu
AU - Woo, Hyein
AU - Lee, Junseong
AU - Han, Mi Kyung
AU - Kim, Sung Jin
AU - You, Tae Soo
N1 - Publisher Copyright:
© 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.
PY - 2015/6/1
Y1 - 2015/6/1
N2 - Five rare-earth metal containing quaternary phosphides in the RELixCu2-yP2 (RE = La, Pr, Nd, Gd, Er; 0.82 ≤ x ≤ 1; 1.19 ≤ y ≤ 1.54) series were synthesized by using high-temperature synthetic methods, and they were characterized by single-crystal X-ray diffraction. The title compounds crystallize in the trigonal space group P {3} m1 (Z = 1, Pearson code hP6) with four crystallographically independent atomic positions. The overall crystal structure can be described as a "Li-filled" CaAl2Si2-type structure, in which a partially occupied Li site is embedded within the "double-deck" layers formed by two anionic components. Tight-binding linear muffin-tin orbital calculations including density of states, crystal orbital Hamilton population, and electron localization function analyses provided rationales for the overall electronic structure and chemical bonding of the title phase. PrLi0.98(5)Cu1.54(1)P2 indicated an antiferromagnetic interaction of Pr at a relatively low temperature with a paramagnetic Curie temperature of -6.8 K and a thermal conductivity of 3.2 W mK-1 at 323 K. Five rare-earth metal containing quaternary phosphide compounds show the "Li-filled" double-deck-layered structure, in which the Cu and P atoms consist of 2D puckered hexagonal double-deck layers.
AB - Five rare-earth metal containing quaternary phosphides in the RELixCu2-yP2 (RE = La, Pr, Nd, Gd, Er; 0.82 ≤ x ≤ 1; 1.19 ≤ y ≤ 1.54) series were synthesized by using high-temperature synthetic methods, and they were characterized by single-crystal X-ray diffraction. The title compounds crystallize in the trigonal space group P {3} m1 (Z = 1, Pearson code hP6) with four crystallographically independent atomic positions. The overall crystal structure can be described as a "Li-filled" CaAl2Si2-type structure, in which a partially occupied Li site is embedded within the "double-deck" layers formed by two anionic components. Tight-binding linear muffin-tin orbital calculations including density of states, crystal orbital Hamilton population, and electron localization function analyses provided rationales for the overall electronic structure and chemical bonding of the title phase. PrLi0.98(5)Cu1.54(1)P2 indicated an antiferromagnetic interaction of Pr at a relatively low temperature with a paramagnetic Curie temperature of -6.8 K and a thermal conductivity of 3.2 W mK-1 at 323 K. Five rare-earth metal containing quaternary phosphide compounds show the "Li-filled" double-deck-layered structure, in which the Cu and P atoms consist of 2D puckered hexagonal double-deck layers.
KW - Layered structues
KW - NMR spectroscopy
KW - Structure calculation
KW - Thermal conductivity
KW - Zintl phases
UR - http://www.scopus.com/inward/record.url?scp=84931281797&partnerID=8YFLogxK
U2 - 10.1002/ejic.201500387
DO - 10.1002/ejic.201500387
M3 - Article
AN - SCOPUS:84931281797
SN - 1434-1948
VL - 2015
SP - 2786
EP - 2793
JO - European Journal of Inorganic Chemistry
JF - European Journal of Inorganic Chemistry
IS - 17
ER -