Materials Data on Si4Ir3 by Materials Project

Abstract

Ir3Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ir sites. In the first Ir site, Ir is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ir–Si bond distances ranging from 2.33–2.69 Å. In the second Ir site, Ir is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ir–Si bond distances ranging from 2.35–2.51 Å. In the third Ir site, Ir is bonded in a 7-coordinate geometry to seven Si atoms. There are a spread of Ir–Si bond distances ranging from 2.42–2.70 Å. There are four inequivalent Si sites. In the first Si site, Si is bonded to four Ir atoms to form a mixture of distorted edge and corner-sharing SiIr4 tetrahedra. In the second Si site, Si is bonded in a 6-coordinate geometry to six Ir atoms. In the third Si site, Si is bonded in a 8-coordinate geometry to six Ir atoms. In the fourth Si site, Si is bonded in a 4-coordinate geometry to four Ir atoms.