Materials Data on Lu2FeSi4 by Materials Project

Abstract

Lu2FeSi4 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Lu3+ sites. In the first Lu3+ site, Lu3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Lu–Si bond distances ranging from 2.97–3.24 Å. In the second Lu3+ site, Lu3+ is bonded in a 11-coordinate geometry to eleven Si2- atoms. There are a spread of Lu–Si bond distances ranging from 3.01–3.17 Å. Fe2+ is bonded to four Si2- atoms to form distorted corner-sharing FeSi4 tetrahedra. There are two shorter (2.18 Å) and two longer (2.19 Å) Fe–Si bond lengths. There are four inequivalent Si2- sites. In the first Si2- site, Si2- is bonded in a 2-coordinate geometry to five Lu3+, two equivalent Fe2+, and one Si2- atom. The Si–Si bond length is 2.43 Å. In the second Si2- site, Si2- is bonded in a 2-coordinate geometry to five Lu3+, two equivalent Fe2+, and one Si2- atom. The Si–Si bond length is 2.39 Å. In the third Si2- site, Si2- is bonded in a 9-coordinate geometry to six Lu3+ and three Si2- atoms. Both Si–Si bond lengths are 2.35 Å. In the fourth Si2- site, Si2- is bonded in a 9-coordinate geometry to six Lu3+ and three Si2- atoms.