Materials Data on Si5Ir3 by Materials Project

Abstract

Ir3Si5 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are six inequivalent Ir4+ sites. In the first Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.37–2.52 Å. In the second Ir4+ site, Ir4+ is bonded in a 6-coordinate geometry to seven Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.35–3.08 Å. In the third Ir4+ site, Ir4+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.41–2.84 Å. In the fourth Ir4+ site, Ir4+ is bonded in a 8-coordinate geometry to eight Si+2.40- atoms. There are a spread of Ir–Si bond distances ranging from 2.44–2.70 Å. In the fifth Ir4+ site, Ir4+ is bonded to six Si+2.40- atoms to form distorted corner-sharing IrSi6 octahedra. There are a spread of Ir–Si bond distances ranging from 2.37–2.50 Å. In the sixth Ir4+ site, Ir4+ is bonded to seven Si+2.40- atoms to form distorted IrSi7 hexagonal pyramids that share corners with three equivalent IrSi6 octahedra and an edgeedge with one IrSi7 hexagonal pyramid. The corner-sharing octahedra tilt angles range from 55–63°. There are a spread of Ir–Si bond distances ranging from 2.40–2.52 Å. There are ten inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 3-coordinate geometry to four Ir4+ and one Si+2.40- atom. The Si–Si bond length is 2.63 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and four Si+2.40- atoms. There are a spread of Si–Si bond distances ranging from 2.54–2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 6-coordinate geometry to five Ir4+ and one Si+2.40- atom. In the fourth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the fifth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the sixth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and two Si+2.40- atoms. The Si–Si bond length is 2.74 Å. In the seventh Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ atoms. In the eighth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and one Si+2.40- atom. In the ninth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to five Ir4+ and three Si+2.40- atoms. The Si–Si bond length is 2.71 Å. In the tenth Si+2.40- site, Si+2.40- is bonded in a 4-coordinate geometry to four Ir4+ and two Si+2.40- atoms.