A new tetragonal structure type for Li2B2C. Issue 1 (18th December 2014)

• Record Type: Journal Article
• Authors: Pavlyuk, Volodymyr; Milashys, Viktoriya; Dmytriv, Grygoriy; Ehrenberg, Helmut
• Is Part Of: Acta crystallographica. Volume 71:Issue 1(2015:Jan.)
• Page Start: 39
• Page End: 43
• Publication Date: 2014-12-18
• Subjects: Crystallography -- Periodicals; Crystals -- Periodicals; 548.3
• DOI: 10.1107/S2053229614025510
• Languages: English
• ISSNs: 2053-2296

Abstract

<abstract abstract-type="main" xml:lang="en"> <title> <x xml:space="preserve">Abstract</x> </title> <p>The ternary dilithium diboron carbide, Li₂B₂C (tetragonal, space group <italic>P</italic><inline-graphic xlink:href="ark:/27927/pgh31pt6wp4" mimetype="image" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /><italic>m</italic>2, <italic>tP</italic>10), crystallizes as a new structure type and consists of structural fragments which are typical for structures of elemental lithium and boron or binary borocarbide B₁₃C₂. The symmetries of the occupied sites are .<italic>m</italic>. and 2<italic>mm</italic>. for the B and C atoms, and <inline-graphic xlink:href="ark:/27927/pgh31pt6wp4" mimetype="image" xlink:type="simple" xmlns:xlink="http://www.w3.org/1999/xlink" /><italic>m</italic>2 and 2<italic>mm</italic>. for the Li atoms. The coordination polyhedra around the Li atoms are cuboctahedra and 15‐vertex distorted pseudo‐Frank–Kasper polyhedra. The environment of the B atom is a ten‐vertex polyhedron. The nearest neighbours of the C atom are two B atoms, and this group is surrounded by a deformed cuboctahedron with one centred lateral facet. Electronic structure calculations using the TB–LMTO–ASA method reveal strong B...C and B...B interactions.</p> </abstract>