Materials Data on Sm2Si5Ru3 by Materials Project

Abstract

Sm2Ru3Si5 crystallizes in the tetragonal P4/mnc space group. The structure is three-dimensional. Sm3+ is bonded in a 5-coordinate geometry to nine Si+2.40- atoms. There are a spread of Sm–Si bond distances ranging from 2.82–3.40 Å. There are two inequivalent Ru2+ sites. In the first Ru2+ site, Ru2+ is bonded in a 6-coordinate geometry to six Si+2.40- atoms. There are a spread of Ru–Si bond distances ranging from 2.34–2.67 Å. In the second Ru2+ site, Ru2+ is bonded in a distorted hexagonal planar geometry to six Si+2.40- atoms. There are two shorter (2.32 Å) and four longer (2.62 Å) Ru–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 6-coordinate geometry to three equivalent Sm3+, three Ru2+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.65 Å. In the second Si+2.40- site, Si+2.40- is bonded to four equivalent Sm3+, four Ru2+, and four Si+2.40- atoms to form a mixture of distorted corner, edge, and face-sharing SiSm4Si4Ru4 cuboctahedra. Both Si–Si bond lengths are 2.84 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to four equivalent Sm3+ and four equivalent Ru2+ atoms.