DOI: 10.17188/1652748
title: Materials Data on MoIr4 by Materials Project

description: MoIr4 is alpha La-derived structured and crystallizes in the trigonal R-3m space group. The structure is three-dimensional. Mo is bonded to six equivalent Mo and six equivalent Ir atoms to form MoMo6Ir6 cuboctahedra that share corners with six equivalent MoMo6Ir6 cuboctahedra, corners with six IrIr12 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with eighteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with twelve equivalent IrMo3Ir9 cuboctahedra. All Mo–Mo bond lengths are 2.75 Å. All Mo–Ir bond lengths are 2.75 Å. There are seven inequivalent Ir sites. In the first Ir site, Ir is bonded to three equivalent Mo and nine Ir atoms to form IrMo3Ir9 cuboctahedra that share corners with twelve IrMo3Ir9 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with eighteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with twelve IrMo3Ir9 cuboctahedra. There are six shorter (2.75 Å) and three longer (2.79 Å) Ir–Ir bond lengths. In the second Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with eighteen IrMo3Ir9 cuboctahedra. There are three shorter (2.72 Å) and six longer (2.75 Å) Ir–Ir bond lengths. In the third Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with eighteen IrMo3Ir9 cuboctahedra. There are six shorter (2.75 Å) and three longer (2.79 Å) Ir–Ir bond lengths. In the fourth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nine IrIr12 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrIr12 cuboctahedra, and faces with eighteen IrIr12 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.79 Å. In the fifth Ir site, Ir is bonded to twelve Ir atoms to form IrIr12 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with fourteen IrIr12 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with nineteen IrMo3Ir9 cuboctahedra, and faces with twenty-one IrMo3Ir9 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.72–2.79 Å. In the sixth Ir site, Ir is bonded to sixteen Ir atoms to form IrIr16 cuboctahedra that share corners with three equivalent MoMo6Ir6 cuboctahedra, corners with nineteen IrMo3Ir9 cuboctahedra, edges with three equivalent MoMo6Ir6 cuboctahedra, edges with twenty-one IrMo3Ir9 cuboctahedra, and faces with thirty-four IrIr12 cuboctahedra. There are a spread of Ir–Ir bond distances ranging from 2.75–5.50 Å. In the seventh Ir site, Ir is bonded to three equivalent Mo and nine Ir atoms to form IrMo3Ir9 cuboctahedra that share corners with seventeen IrMo3Ir9 cuboctahedra, edges with six equivalent MoMo6Ir6 cuboctahedra, edges with sixteen IrMo3Ir9 cuboctahedra, faces with six equivalent MoMo6Ir6 cuboctahedra, and faces with fifteen IrIr16 cuboctahedra. All Ir–Mo bond lengths are 2.75 Å. All Ir–Ir bond lengths are 2.75 Å.