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On the icosahedral metal-phosphorus coordination in melliniite: a gift from the sky for materials chemistry
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
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2012 (English)In: Journal of Materials Chemistry, ISSN 0959-9428, E-ISSN 1364-5501, Vol. 22, no 29, 14741-14745 p.Article in journal (Refereed) Published
Abstract [en]

Recently a new mineral, melliniite, was reported from a meteorite sample. This mineral has an ideal chemical composition of (Ni,Fe)(4)P and a crystal structure where the phosphorus atoms are coordinated by twelve nearest neighboring metal atoms. No other phosphide has been reported to have such high metal coordination. Therefore melliniite provides new and important information about the chemical interaction in transition metal chalcogenides and possibly pnictides. We demonstrate here, using first principles theory, that the stability and icosahedral metal-phosphorous coordination of melliniite are due to a balance between covalent Fe-P binding, configurational entropy and a weaker nickel-phosphorus binding, that has only a weak directional dependence.

Place, publisher, year, edition, pages
2012. Vol. 22, no 29, 14741-14745 p.
Keyword [en]
CRYSTAL-STRUCTURE; POTENTIAL MODEL; BAND-STRUCTURE; TRANSITION; ALLOYS; APPROXIMATION; METEORITE; PHOSPHIDE; CARBIDES; SYSTEMS
National Category
Physical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-99249DOI: 10.1039/c2jm32311gISI: 000305966200059Scopus ID: 2-s2.0-84863713508OAI: oai:DiVA.org:kth-99249DiVA: diva2:541828
Note
QC 20120724Available from: 2012-07-24 Created: 2012-07-23 Last updated: 2017-12-07Bibliographically approved

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Vitos, Levente

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