Journal Article

IMPULSE-2025-00025

http://join2-wiki.gsi.de/foswiki/pub/Main/Artwork/join2_logo100x88.png Elpasolite-type superstructures in inverse perovskite nitrides

Link, L. ; Wang, H. ; Hansen, T. C. ; Baran, V. ; Niewa, R.

2024
Pergamon Press Oxford [u.a.]

Please use a persistent id in citations: doi:10.1016/j.progsolidstchem.2024.100444

Abstract: We present a range of inverse perovskite nitrides with an elpasolite-type superstructure. (Ca3N0.682(9))Sn and (Ca3N0.559(7))Pb are variants of the previously described (Ca3N)Sn and (Ca3N)Pb which contain less nitrogen and crystallize in . (Ba3N0.5)Sn and (Ba3N0.5)Pb resemble the previously reported perovskites (Ba3Nx)Sn and (Ba3Nx)Pb, but with both the superstructure and octahedral tilting, resulting in space group . (Ca3N0.77(2))Si, (Ca3N0.669(6))Ge, (Sr3N0.5)Ge and (Ba3N0.5)Ge all crystallize in P21/n. Among these, only (Ca3Nx)Ge has been previously described as (Ca3N)Ge. (Ca3N0.77(2))Si is notably the first compound in which mutually isolated N3− and Si4− ions coexist. There also exists a version with composition (Ca3N0.86(6))Si, which crystallizes in the cubic perovskite aristotype structure with space group . Similarly, there are versions of (Sr3N0.5)Ge, (Ba3N0.5)Sn and (Ba3N0.5)Pb with elevated nitrogen contents, less strongly tilted octahedra and no apparent superstructure. Electronic structure calculations indicate a metallic nature of the title compounds, with rather narrow improper band gaps for the strontium and barium compounds.

Keyword(s): Chemical Reactions and Advanced Materials (1st) ; Chemistry (2nd) ; Crystallography (2nd)

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Contributing Institute(s):

1. SPODI (SPODI)
2. Users (Users)

Experiment(s):

1. SPODI: High resolution powder diffractometer (SR8a)

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Database coverage:
Clarivate Analytics Master Journal List ; Essential Science Indicators ; IF >= 10 ; JCR ; SCOPUS ; Science Citation Index Expanded ; Web of Science Core Collection

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