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New Ternary and Quaternary Layered Arsenides Open Access


Other title
Arsenides, ternary, quaternary, layered structure
Type of item
Degree grantor
University of Alberta
Author or creator
Tabassum, Danisa
Supervisor and department
Arthur, Mar (Chemistry)
Examining committee member and department
Buriak, Jillian (Chemistry)
Xu, Yunjie (Chemistry)
Klobukowski, Mariusz
Department of Chemistry

Date accepted
Graduation date
2017-06:Spring 2017
Master of Science
Degree level
New layered ternary and quaternary arsenides have been synthesized by direct reactions of the elements at high temperatures and their crystal structures were determined by powder and single-crystal X-ray diffraction. These arsenides include: RE1−yMnxZn2−xAs2 (RE = Eu−Lu) and RE2−yMnxZn4−xAs4 (RE = La−Nd, Sm, Gd) (Chapter 2); RE4Mn2As5 (RE = La–Pr) (Chapter 3); and RE4−yZn4As6 (RE = La–Nd), RE5−yZn4As7 (RE =Pr, Nd, Sm, Gd), and RE6−yZn4As8 (RE = La–Nd, Sm, Gd) belonging to a homologous series RE2−yZn4As4·n(REAs) (n = 2, 3, 4) (Chapter 4). They adopt similar crystal structures related to the CaAl2Si2-type, in accordance with predictions. Band structure calculations of representative members of these series were performed by tight-binding linear muffin tin method to determine electronic structures and to rationalize bonding. Metal site deficiencies were found in the series RE1−yMnxZn2−xAs2, RE2−yMnxZn4−xAs4, and RE2−yZn4As4·n(REAs) to form charge balanced compounds, whereas the presence of extra electrons in the series RE4Mn2As5 can be rationalized by the metallic behavior or no band gap at the Fermi level. The effect of Mn atoms on the electronic structure of RE2−yMnxZn4−xAs4 and RE4Mn2As5 compounds was analyzed by spin-polarized calculations.
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Citation for previous publication
Lin, X.; Tabassum, D.; Rudyk, B. W.; Mar, A.“Manganese-Substituted Rare-Earth Zinc Arsenides RE1–yMnxZn2–xAs2 (RE = Eu–Lu) and RE2–yMnxZn4–xAs4 (RE = La–Nd, Sm, Gd),” Inorg. Chem. 2014, 53, 8431−8441.Tabassum, D.; Lin, X.; Mar, A. “Rare-earth manganese arsenides RE4Mn2As5 (RE = La–Pr).” J. Alloys Comp. 2015, 636, 187–190.Lin, X.; Tabassum, D.; Mar, A. “Narrowing the gap: From semiconductor to semimetal in the homologous series of rare-earth zinc arsenides RE2–yZn4As4·n(REAs) and Mn-substituted derivatives RE2 yMnxZn4 xAs4·n(REAs) (RE = La–Nd, Sm, Gd).” Dalton Trans. 2015, 44, 20254-20264.

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