Materials Data on Sc2Fe3Si5 by Materials Project

Abstract

Sc2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sc3+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sc–Si bond distances ranging from 2.66–2.96 Å. There are two inequivalent Fe2+ sites. In the first Fe2+ site, Fe2+ is bonded to six Si+2.40- atoms to form a mixture of distorted edge, face, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 44°. There are a spread of Fe–Si bond distances ranging from 2.31–2.35 Å. In the second Fe2+ site, Fe2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are four shorter (2.28 Å) and two longer (2.58 Å) Fe–Si bond lengths. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 7-coordinate geometry to three equivalent Sc3+, four Fe2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.47 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Sc3+, three Fe2+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.63 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sc3+, four equivalent Fe2+, and one Si+2.40- atom. The Si–Si bond length is 2.59 Å.