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  Covalence and Ionicity in MgAgAs-Type Compounds

Bende, D., Grin, Y., & Wagner, F. R. (2014). Covalence and Ionicity in MgAgAs-Type Compounds. Chemistry - A European Journal, 20(31), 9702-9708. doi:10.1002/chem.201400299.

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Item Permalink: http://hdl.handle.net/11858/00-001M-0000-0023-CA7C-B Version Permalink: http://hdl.handle.net/11858/00-001M-0000-002E-7F01-0
Genre: Journal Article

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 Creators:
Bende, David1, Author              
Grin, Yuri2, Author              
Wagner, Frank R.3, Author              
Affiliations:
1Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863405              
2Juri Grin, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863413              
3Frank Wagner, Chemical Metal Science, Max Planck Institute for Chemical Physics of Solids, Max Planck Society, ou_1863409              

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 Abstract: MgAgAs-type "half-Heusler" compounds are known to realize two out of three possible atomic arrangements of this structure type. The number of transition metal components typically determines which of the alternatives is favored. On the basis of DFT calculations for all three variants of 20 eight-and eighteen-valence-electron compounds, the experimentally observed structural variant was found to be determined by basically two different bonding patterns. They are quantified by employing two complementary position-space bonding measures. The Madelung energy E-M(QTAIM) calculated with the QTAIM effective charges reflects contributions of the ionic interactions to the total energy. The sum of nearest-neighbor delocalization indices zeta(nn) characterizes the covalent interactions through electron sharing. With the aid of these quantities, the energetic sequence of the three atomic arrangements for each compound is rationalized. The resulting systematic is used to predict a scenario in which an untypical atomic arrangement becomes most favorable.

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 Dates: 2014-07-28
 Publication Status: Published in print
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 Rev. Method: -
 Identifiers: ISI: 000340176600032
DOI: 10.1002/chem.201400299
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Title: Chemistry - A European Journal
  Other : Chem. Eur. J.
Source Genre: Journal
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Publ. Info: Weinheim, Germany : VCH Verlagsgesellschaft
Pages: - Volume / Issue: 20 (31) Sequence Number: - Start / End Page: 9702 - 9708 Identifier: ISSN: 0947-6539
CoNE: /journals/resource/954926979058