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  Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe

Bende, D., Wagner, F. R., Sichevych, O., & Grin, Y. (2017). Chemical Bonding Analysis as a Guide for the Preparation of New Compounds: The Case of VIrGe and HfPtGe. Angewandte Chemie International Edition in English, 56(5), 1313-1318. doi:10.1002/anie.201610029.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-002C-3F81-7 Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002D-F81B-1
Genre: Journal Article

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 Creators:
Bende, David1, Author              
Wagner, Frank R.2, Author              
Sichevych, Olga1, Author              
Grin, Yuri3, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863409              
3Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              

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Free keywords: bond theory, half-Heusler phase, MgAgAs structure type, QTAIM, structure prediction
 Abstract: The chemical bonding of transition metal compounds with a MgAgAs-type of crystal structure is analyzed with quantum chemical position-space techniques. The observed trends in QTAIM Madelung energy and nearest neighbor electron sharing explain the occurrence of recently synthesized MgAgAs-type compounds, TiPtGe and TaIrGe, at the boundary to the TiNiSi-type crystal structure. These bonding indicators are used to identify favorable element combinations for new MgAgAs-type compounds. The new phases—the high-temperature VIrGe and the low-temperature HfPtGe—showing this type of crystal structure are prepared and characterized by powder X-ray diffraction and differential thermal analysis.

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Language(s): eng - English
 Dates: 2017-01-152017-01-15
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Method: -
 Degree: -

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Title: Angewandte Chemie International Edition in English
  Other : Angewandte Chemie, International Edition in English
  Other : Angew. Chem., Int. Ed. Engl.
  Other : Angew. Chem. Int. Ed. Engl.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 56 (5) Sequence Number: - Start / End Page: 1313 - 1318 Identifier: ISSN: 0570-0833
CoNE: /journals/resource/0570-0833