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Structural transfor...
Structural transformations of Li2C2 at high pressures
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Efthimiopoulos, Ilias (author)
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Benson, Daryn E. (author)
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- Konar, Sumit (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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- Nylén, Johanna (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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- Svensson, Gunnar (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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- Häussermann, Ulrich (author)
- Stockholms universitet,Institutionen för material- och miljökemi (MMK)
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Liebig, Stefan (author)
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Ruschewitz, Uwe (author)
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Vazhenin, Grigory V. (author)
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Loa, Ingo (author)
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Hanfland, Michael (author)
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Syassen, Karl (author)
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(creator_code:org_t)
- 2015
- 2015
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 92:6
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- Structural changes of Li2C2 under pressure were studied by synchrotron x-ray diffraction in a diamond anvilcell under hydrostatic conditions and by using evolutionary search methodology for crystal structure prediction.We show that the high-pressure polymorph of Li2C2, which forms from the Immm ground-state structure (Z = 2)at around 15 GPa, adopts an orthorhombic Pnma structure with Z = 4. Acetylide C2 dumbbells characteristic ofImmm Li2C2 are retained in Pnma Li2C2. The structure of Pnma Li2C2 relates closely to the anticotunnite-typestructure. C2 dumbbell units are coordinated by nine Li atoms, as compared to eight in the antifluorite structureof Immm Li2C2. First-principles calculations predict a transition of Pnma Li2C2 at 32 GPa to a topologicallyidentical phase with a higher Cmcm symmetry. The coordination of C2 dumbbell units by Li atoms is increasedto 11. The structure of Cmcm Li2C2 relates closely to the Ni2 In-type structure. It is calculated that Cmcm Li2C2becomes metallic at pressures above 40 GPa. In experiments, however, Pnma Li2C2 is susceptible to irreversibleamorphization.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Keyword
- Materials Chemistry
- materialkemi
Publication and Content Type
- ref (subject category)
- art (subject category)
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- By the author/editor
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Efthimiopoulos, ...
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Benson, Daryn E.
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Konar, Sumit
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Nylén, Johanna
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Svensson, Gunnar
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Häussermann, Ulr ...
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show more...
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Liebig, Stefan
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Ruschewitz, Uwe
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Vazhenin, Grigor ...
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Loa, Ingo
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Hanfland, Michae ...
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Syassen, Karl
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show less...
- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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Physical Review ...
- By the university
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Stockholm University