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

Wagner, F. R., Zheng, Q., Gumeniuk, R., Bende, D., Prots, Y., Bobnar, M., et al. (2017). Hierarchical and chemical space partitioning in new intermetallic borides MNi21B20 (M = In, Sn). Dalton Transactions, 46(39), 13446-13455. doi:10.1039/c7dt02501g.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-1845-C Version Permalink: http://hdl.handle.net/21.11116/0000-0001-25A9-7
Genre: Journal Article

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 Creators:
Wagner, Frank R.1, Author              
Zheng, Qiang2, Author              
Gumeniuk, Roman3, Author              
Bende, David2, Author              
Prots, Yurii4, Author              
Bobnar, Matej2, Author              
Hu, Dong-Li5, Author
Burkhardt, Ulrich6, Author              
Grin, Yuri7, Author              
Leithe-Jasper, Andreas8, Author              
Affiliations:
1Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863409              
2Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
3Roman Gumeniuk, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863421              
4Yuri Prots, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863424              
5External Organizations, ou_persistent22              
6Ulrich Burkhardt, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863422              
7Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              
8Andreas Leithe-Jasper, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863406              

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 Abstract: The compounds MNi21B20 (M = In, Sn) have been synthesized and their cubic crystal structure determined (space group Pm (3) over barm , lattice parameters a = 7.1730(1) A and a = 7.1834(1) A, 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 [Ni-1@Ni3(8)], [M@Ni3(12)], and [Ni2(6)@B-20@Ni3(24)], respectively. The [Ni-6@B-20] motif inside the rhombicuboctahedral voids features an empty [Ni-6] octahedron surrounded by a [B-20] 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@Ni-6] trigonal prisms as basic building blocks. The shortest BB contacts display locally nested 3-center BBNi bonding inside each trigonal prism. This clearly rules out the notion of [Ni-6@B-20] clusters and leads to the arrangement of 20 face-condensed [B@Ni2(3)Ni3(3)] trigonal prisms resulting in a triple-shell like situation Ni2(6)@B-20@Ni3(24)(reo-e), where the shells display comparable intra- and inter-shell bonding. Both compounds are Pauli paramagnets displaying metallic conductivity.

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Language(s): eng - English
 Dates: 2017-09-192017-09-19
 Publication Status: Published in print
 Pages: -
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 Table of Contents: -
 Rev. Method: -
 Identifiers: ISI: 000412765000033
DOI: 10.1039/c7dt02501g
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Title: Dalton Transactions
  Abbreviation : Dalton Trans.
Source Genre: Journal
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Publ. Info: Cambridge, UK : Royal Society of Chemistry
Pages: - Volume / Issue: 46 (39) Sequence Number: - Start / End Page: 13446 - 13455 Identifier: ISSN: 1477-9226
CoNE: /journals/resource/954925269323