Materials Data on Ba(SiIr)2 by Materials Project

Abstract

Ba(IrSi)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Ba2+ is bonded in a 6-coordinate geometry to six Si4- atoms. There are a spread of Ba–Si bond distances ranging from 3.38–3.53 Å. There are two inequivalent Ir3+ sites. In the first Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of corner and edge-sharing IrSi4 tetrahedra. There are a spread of Ir–Si bond distances ranging from 2.34–2.44 Å. In the second Ir3+ site, Ir3+ is bonded to four Si4- atoms to form a mixture of distorted corner and edge-sharing IrSi4 tetrahedra. There are three shorter (2.39 Å) and one longer (2.44 Å) Ir–Si bond lengths. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms. In the second Si4- site, Si4- is bonded in a 4-coordinate geometry to three equivalent Ba2+ and four Ir3+ atoms.