Materials Data on Ho2FeSi4 by Materials Project

Abstract

Ho2FeSi4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Ho3+ sites. In the first Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Ho–Si bond distances ranging from 3.00–3.24 Å. In the second Ho3+ site, Ho3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Ho–Si bond distances ranging from 3.05–3.18 Å. Fe2+ is bonded to four Si2- atoms to form distorted corner-sharing FeSi4 trigonal pyramids. There are two shorter (2.19 Å) and two longer (2.21 Å) Fe–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 9-coordinate geometry to six Ho3+ and three Si2- atoms. There are two shorter (2.39 Å) and one longer (2.45 Å) Si–Si bond lengths. In the second Si2- site, Si2- is bonded in a 9-coordinate geometry to six Ho3+ and three Si2- atoms. The Si–Si bond length is 2.39 Å. In the third Si2- site, Si2- is bonded in a 2-coordinate geometry to five Ho3+, two equivalent Fe2+, and one Si2- atom. In the fourth Si2- site, Si2- is bonded in a 2-coordinate geometry to five Ho3+, two equivalent Fe2+, and one Si2- atom.