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- Title
Lanthanide(III) Nitride Bismuthides M<sub>2</sub>NBi ( M = La-Nd) and Their Potential as Topological Insulators.
- Authors
Wolff, Klaus K.; Lissner, Falk; Köhler, Jürgen; Schleid, Thomas
- Abstract
Four lanthanide(III) nitride bismuthides of the new class M2NBi ( M = La-Nd) have been synthesized by the reaction of the respective lanthanide metal ( M) with caesium azide (CsN3), elemental bismuth (Bi), the corresponding lanthanide trichloride ( MCl3), and caesium chloride (CsCl) as flux in evacuated silica tubes for 7 days at 900 °C. The M2NBi compounds crystallize tetragonally in the space group P4/ nmm with Z = 2 with the lattice parameters a = 480.61(4) pm, c = 948.34(9) pm ( M = La), a = 475.48(4) pm, c = 938.76(9) pm ( M = Ce), a = 471.80(4) pm, c = 929.51(9) pm ( M = Pr), and a = 468.13(4), c = 921.08(9) pm ( M = Nd). As the main structural feature of the crystal structures, ∞2{[N M2]3+} layers of condensed nitride-centered square pyramids of M3+ cations dominate. These pyramids, in which the base is built of ( M1)3+ and the top of terminal ( M2)3+ cations ( t), are connected by all four basal edges ( e) to form a two-dimensional network according to ∞2{[N( M1) e4/4( M2) t1/1]3+} that is separated by square double layers of Bi3- anions. Both crystallographically independent M3+ cations bear two types of anions (N3- and Bi3-) as ligands. ( M1)3+ is coordinated in the shape of a square antiprism by four N3- and four Bi3- anions, and ( M2)3+ is surrounded by a distorted octahedron consisting of one N3- and five Bi3- anions. The Bi3- anions reside in capped square antiprisms of nine M3+ cations. The partial density of states (PDOS) and the band structure of La2NBi show that this compound has to be considered as a zero-band-gap semiconductor with a nontrivial topology and a high potential as a topological insulator.
- Subjects
RARE earth metals; NITRIDES; BISMUTH; BISMUTHIDES; CRYSTAL structure research
- Publication
European Journal of Inorganic Chemistry, 2015, Vol 2015, Issue 1, p92
- ISSN
1434-1948
- Publication type
Article
- DOI
10.1002/ejic.201402733