Materials Data on Ho2FeSi2 by Materials Project

Abstract

Ho2FeSi2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 7-coordinate geometry to seven Si4- atoms. There are a spread of Ho–Si bond distances ranging from 2.87–3.22 Å. In the second Ho3+ site, Ho3+ is bonded to six Si4- atoms to form distorted HoSi6 pentagonal pyramids that share corners with four equivalent HoSi6 pentagonal pyramids, corners with four equivalent FeSi4 tetrahedra, edges with six equivalent HoSi6 pentagonal pyramids, edges with two equivalent FeSi4 tetrahedra, and a faceface with one HoSi6 pentagonal pyramid. There are a spread of Ho–Si bond distances ranging from 2.83–3.15 Å. Fe2+ is bonded to four Si4- atoms to form FeSi4 tetrahedra that share corners with four equivalent HoSi6 pentagonal pyramids, corners with two equivalent FeSi4 tetrahedra, edges with two equivalent HoSi6 pentagonal pyramids, and edges with two equivalent FeSi4 tetrahedra. There are a spread of Fe–Si bond distances ranging from 2.33–2.47 Å. There are two inequivalent Si4- sites. In the first Si4- site, Si4- is bonded in a 10-coordinate geometry to six Ho3+, three equivalent Fe2+, and one Si4- atom. The Si–Si bond length is 2.82 Å. In the second Si4- site, Si4- is bonded in a 9-coordinate geometry to seven Ho3+, one Fe2+, and one Si4- atom. The Si–Si bond length is 2.52 Å.