Journal Article

PUBDB-2024-07536

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.Extern*DESY* ; Niewa, R. (Corresponding author)

2024
Pergamon Press Oxford [u.a.]

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Please use a persistent id in citations: doi:10.1016/j.progsolidstchem.2024.100444  doi:10.3204/PUBDB-2024-07536

Abstract: We present a range of inverse perovskite nitrides with an elpasolite-type superstructure. (Ca$_3$N$_{0.682(9)}$)Sn and (Ca$_3$N$_{0.559(7)}$)Pb are variants of the previously described (Ca$_3$N)Sn and (Ca$_3$N)Pb which contain less nitrogen and crystallize in ${Fm\overline{3}m}$. (Ba$_3$N$_{0.5}$)Sn and (Ba$_3$N$_{0.5}$)Pb resemble the previously reported perovskites (Ba$_3$N$_x$)Sn and (Ba$_3$N$_x$)Pb, but with both the superstructure and octahedral tilting, resulting in space group ${R\overline{3}}$. (Ca$_3$N$_{0.77(2)}$)Si, (Ca$_3$N$_{0.669(6)}$)Ge, (Sr$_3$N$_{0.5}$)Ge and (Ba$_3$N$_{0.5}$)Ge all crystallize in P2$_1$/$n$. Among these, only (Ca$_3$N$_x$)Ge has been previously described as (Ca$_3$N)Ge. (Ca$_3$N$_{0.77(2)}$)Si is notably the first compound in which mutually isolated N$^{3−}$ and Si$^{4−}$ ions coexist. There also exists a version with composition (Ca$_3$N$_{0.86(6)}$)Si, which crystallizes in the cubic perovskite aristotype structure with space group ${Pm\overline{3}m}$. Similarly, there are versions of (Sr$_3$N$_{0.5}$)Ge, (Ba$_3$N$_{0.5}$)Sn and (Ba$_3$N$_{0.5}$)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.

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Contributing Institute(s):

1. PETRA-D (FS-PETRA-D)

Research Program(s):

1. 632 - Materials – Quantum, Complex and Functional Materials (POF4-632) (POF4-632)

Experiment(s):

1. Measurement at external facility

Appears in the scientific report 2024

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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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