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On the icosahedral metal-phosphorus coordination in melliniite : a gift from the sky for materials chemistry
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- Kadas, Krisztina (author)
- Uppsala universitet,Materialteori
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- Teles da Costa, Marcio (author)
- Uppsala universitet,Materialteori
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- Vitos, Levente (author)
- KTH,Uppsala universitet,Materialteori,Tillämpad materialfysik
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- Royal Society of Chemistry (RSC), 2012
- 2012
- English.
- In: Journal of Materials Chemistry. - : Royal Society of Chemistry (RSC). - 0959-9428 .- 1364-5501. ; 22:29, s. 14741-14745
- Journal article (peer-reviewed)
Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Oorganisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Inorganic Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Keyword
- Kemi med inriktning mot oorganisk kemi
- Chemistry with specialization in Inorganic Chemistry
- CRYSTAL-STRUCTURE; POTENTIAL MODEL; BAND-STRUCTURE; TRANSITION; ALLOYS; APPROXIMATION; METEORITE; PHOSPHIDE; CARBIDES; SYSTEMS
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- ref (subject category)
- art (subject category)
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