Materials Data on Ho5Si4 by Materials Project

Abstract

Ho5Si4 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ho sites. In the first Ho site, Ho is bonded to six Si atoms to form distorted corner-sharing HoSi6 octahedra. The corner-sharing octahedral tilt angles are 55°. There are a spread of Ho–Si bond distances ranging from 2.89–3.28 Å. In the second Ho site, Ho is bonded in a 6-coordinate geometry to seven Si atoms. There are a spread of Ho–Si bond distances ranging from 3.02–3.63 Å. In the third Ho site, Ho is bonded in a 6-coordinate geometry to six Si atoms. There are a spread of Ho–Si bond distances ranging from 2.84–3.01 Å. There are three inequivalent Si sites. In the first Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. The Si–Si bond length is 2.54 Å. In the second Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. In the third Si site, Si is bonded in a 9-coordinate geometry to eight Ho and one Si atom. The Si–Si bond length is 2.51 Å.