Materials Data on Fe2Si5 by Materials Project

Abstract

Fe2Si5 crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. there are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si+0.80- atoms. There are four shorter (2.35 Å) and four longer (2.39 Å) Fe–Si bond lengths. In the second Fe2+ site, Fe2+ is bonded in a body-centered cubic geometry to eight Si+0.80- atoms. All Fe–Si bond lengths are 2.37 Å. There are five inequivalent Si+0.80- sites. In the first Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.38 Å. In the second Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.33 Å. In the third Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. The Si–Si bond length is 2.35 Å. In the fourth Si+0.80- site, Si+0.80- is bonded in a 9-coordinate geometry to four equivalent Fe2+ and one Si+0.80- atom. In the fifth Si+0.80- site, Si+0.80- is bonded to six Si+0.80- atoms to form a mixture of edge and corner-sharing SiSi6 octahedra. The corner-sharing octahedral tilt angles are 0°. There are four shorter (2.68 Å) and one longer (2.78 Å) Si–Si bond lengths.