On the icosahedral metal-phosphorus coordination in melliniite: a gift from the sky for materials chemistry

On the icosahedral metal-phosphorus coordination in melliniite : a gift from the sky for materials chemistry

QC 20120724
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.

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
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

Teles da Costa, MarcioUppsala universitet,Materialteori(Swepub:uu)marte359 (författare)
Vitos, LeventeKTH,Uppsala universitet,Materialteori,Tillämpad materialfysik(Swepub:kth)u17bp5wm (författare)
Andersson, Yvonne,1947-Uppsala universitet,Oorganisk kemi(Swepub:uu)yvonande (författare)
Bergman, AndersUppsala universitet,Materialteori(Swepub:uu)anber121 (författare)
Eriksson, OlleUppsala universitet,Materialteori(Swepub:uu)olleerik (författare)
Uppsala universitetMaterialteori (creator_code:org_t)

Ingår i:Journal of Materials Chemistry: Royal Society of Chemistry (RSC)22:29, s. 14741-147450959-94281364-5501

Av författaren/redakt...: Kadas, Krisztina; Teles da Costa, ...; Vitos, Levente; Andersson, Yvonn ...; Bergman, Anders; Eriksson, Olle

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