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The High‐Pressure Phase of MgB 2 C 2
Author(s) -
Wörle Michael,
Fischbach Urs,
Widmer Daniel,
Krumeich Frank,
Nesper Reinhard,
Evers Jürgen,
Stalder Roland,
Ulmer Peter
Publication year - 2010
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.201000255
Subject(s) - orthorhombic crystal system , superconductivity , density functional theory , lattice (music) , crystallography , band gap , ambient pressure , graphite , semiconductor , phase transition , high pressure , materials science , chemistry , crystal structure , condensed matter physics , computational chemistry , thermodynamics , physics , metallurgy , optoelectronics , acoustics
A high‐pressure modification of MgB 2 C 2 was synthesized and structurally characterized. The compound crystallizes in the orthorhombic space group Pnnm , with the lattice parameters a = 7.19633(3) Å, b = 4.61791(13) Å and c = 2.77714(8) Å. The compound contains heterographene B–C nets, isoelectronic to graphite, just like the ambient pressure modification. The layers are intercalated by magnesium atoms, which are arranged in a chain‐like manner. According to Density Functional Theory (DFT) calculations, the high‐pressure form of MgB 2 C 2 is a semiconductor with a band gap of 1.02 eV. The compound does not undergo a superconducting transition down to 2 K.
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