Materials Data on Yb5(Si5Ir2)2 by Materials Project

Abstract

Yb5(Ir2Si5)2 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb+2.40+ sites. In the first Yb+2.40+ site, Yb+2.40+ is bonded in a 10-coordinate geometry to ten Si+2.40- atoms. There are a spread of Yb–Si bond distances ranging from 3.18–3.31 Å. In the second Yb+2.40+ site, Yb+2.40+ is bonded to eight Si+2.40- atoms to form distorted YbSi8 hexagonal bipyramids that share corners with four equivalent IrSi5 trigonal bipyramids, edges with four equivalent YbSi12 cuboctahedra, faces with two equivalent YbSi8 hexagonal bipyramids, and faces with four equivalent IrSi5 trigonal bipyramids. There are a spread of Yb–Si bond distances ranging from 2.87–3.08 Å. In the third Yb+2.40+ site, Yb+2.40+ is bonded to twelve Si+2.40- atoms to form YbSi12 cuboctahedra that share corners with eight equivalent IrSi5 trigonal bipyramids, edges with eight equivalent YbSi8 hexagonal bipyramids, faces with two equivalent YbSi12 cuboctahedra, and faces with four equivalent IrSi5 trigonal bipyramids. There are eight shorter (2.88 Å) and four longer (3.23 Å) Yb–Si bond lengths. Ir3+ is bonded to five Si+2.40- atoms to form distorted IrSi5 trigonal bipyramids that share corners with two equivalent YbSi12 cuboctahedra, corners with two equivalent YbSi8 hexagonal bipyramids, corners with five equivalent IrSi5 trigonal bipyramids, a faceface with one YbSi12 cuboctahedra, and faces with two equivalent YbSi8 hexagonal bipyramids. There are a spread of Ir–Si bond distances ranging from 2.37–2.49 Å. There are three inequivalent Si+2.40- sites. In the first Si+2.40- site, Si+2.40- is bonded in a 9-coordinate geometry to six Yb+2.40+, two equivalent Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.38 Å. In the second Si+2.40- site, Si+2.40- is bonded in a 2-coordinate geometry to five Yb+2.40+, two equivalent Ir3+, and one Si+2.40- atom. The Si–Si bond length is 2.49 Å. In the third Si+2.40- site, Si+2.40- is bonded in a 8-coordinate geometry to four Yb+2.40+, two equivalent Ir3+, and two equivalent Si+2.40- atoms. Both Si–Si bond lengths are 2.70 Å.