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Issue 39, 2017
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Hierarchical and chemical space partitioning in new intermetallic borides MNi21B20 (M = In, Sn)

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Abstract

The compounds MNi21B20 (M = In, Sn) have been synthesized and their cubic crystal structure determined (space group Pm[3 with combining macron]m, lattice parameters a = 7.1730(1) Å and a = 7.1834(1) Å, respectively). The structure can be described as a hierarchical partitioning of space based on a reo-e net formed by Ni3 species with large cubical, cuboctahedral and rhombicuboctahedral voids being filled according to [Ni1@Ni38], [M@Ni312], and [Ni26@B20@Ni324], respectively. The [Ni6@B20] motif inside the rhombicuboctahedral voids features an empty [Ni6] octahedron surrounded by a [B20] cage recently described in E2Ni21B20 (E = Zn, Ga). Position-space bonding analysis using ELI-D and QTAIM space partitioning as well as 2- and 3-center delocalization indices gives strong support to an alternative chemical description of space partitioning based on face-condensed [B@Ni6] trigonal prisms as basic building blocks. The shortest B–B contacts display locally nested 3-center B–B–Ni bonding inside each trigonal prism. This clearly rules out the notion of [Ni6@B20] clusters and leads to the arrangement of 20 face-condensed [B@Ni23Ni33] trigonal prisms resulting in a triple-shell like situation Ni26@B20@Ni324(reo-e), where the shells display comparable intra- and inter-shell bonding. Both compounds are Pauli paramagnets displaying metallic conductivity.

Graphical abstract: Hierarchical and chemical space partitioning in new intermetallic borides MNi21B20 (M = In, Sn)

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Article information


Submitted
10 Jul 2017
Accepted
19 Sep 2017
First published
26 Sep 2017

This article is Open Access

Dalton Trans., 2017,46, 13446-13455
Article type
Paper

Hierarchical and chemical space partitioning in new intermetallic borides MNi21B20 (M = In, Sn)

F. R. Wagner, Q. Zheng, R. Gumeniuk, D. Bende, Y. Prots, M. Bobnar, D. Hu, U. Burkhardt, Y. Grin and A. Leithe-Jasper, Dalton Trans., 2017, 46, 13446
DOI: 10.1039/C7DT02501G

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