Rationalization and prediction of rare earth selenide superstructures

Journal Article · Wed Jan 12 00:00:00 EST 1994 · Journal of the American Chemical Society; (United States)

DOI:https://doi.org/10.1021/ja00080a018· OSTI ID:5223778

Lee, S; Foran, B ^[1]

---

1. Univ. of Michigan, Ann Arbor, MI (United States)

We apply second-moment scaled Huckel theory with inclusion of ionic terms to rationalize or predict superstructures found in elemental selenium, LnQ[sub 2] (Ln = La, Ce; Q = S, Se), Ln[sub 10]Se[sub 19] (Ln = La, Ce, Pr, Nd, Sm), and RbDy[sub 3]Se[sub 8]. All these structures contain distortions of square lattices of chalcogen atoms. In the case of Ln[sub 10]Se[sub 19] and RbDy[sub 3]Se[sub g] these lattice distortions are coupled to ordered defects in the chalcogen square lattice. On the basis of our energy calculations we propose eight ground state RbDy[sub 3]Se[sub 8] superstructure patterns among the 5 x 10[sup 5] possible alternatives. Finally we explain the results of our calculations using HOMO-LUMO and Madelung energy arguments. 23 refs., 14 figs., 4 tabs.

• OSTI ID: 5223778
• Journal Information: Journal of the American Chemical Society; (United States), Vol. 116:1; ISSN 0002-7863
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
36 MATERIALS SCIENCE
CRYSTAL STRUCTURE
FORECASTING
RARE EARTH ALLOYS
SELENIDES
SELENIUM
COMPILED DATA
CRYSTAL DEFECTS
CRYSTAL LATTICES
GROUND STATES
MATHEMATICAL MODELS
MOLECULAR ORBITAL METHOD
ALLOYS
CALCULATION METHODS
CHALCOGENIDES
DATA
ELEMENTS
ENERGY LEVELS
INFORMATION
NUMERICAL DATA
SELENIUM COMPOUNDS
SEMIMETALS
400201* - Chemical & Physicochemical Properties
360102 - Metals & Alloys- Structure & Phase Studies