Materials Data on Yb2Fe3Si5 by Materials Project
Yb2Fe3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Yb2+ is bonded in a 9-coordinate geometry to nine Si+2.40- atoms. There are a spread of Yb–Si bond distances ranging from 2.77–3.07 Å. There are two inequivalent Fe+2.67+ sites. In the first Fe+2.67+ site, Fe+2.67+ is bonded to six Si+2.40- atoms to form a mixture of distorted face, edge, and corner-sharing FeSi6 octahedra. The corner-sharing octahedral tilt angles are 45°. There are a spread of Fe–Si bond distances ranging from 2.35–2.39 Å. In the second Fe+2.67+ site, Fe+2.67+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are four shorter (2.36 Å) and two longer (2.62 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 Yb2+, four Fe+2.67+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.51 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 11-coordinate geometry to four equivalent Yb2+, three Fe+2.67+, and four Si+2.40- atoms. Both Si–Si bond lengths are 2.73 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 10-coordinate geometry to four equivalent Yb2+ and four equivalent Fe+2.67+ atoms.