Materials Data on Yb5(Ni2Sn5)2 by Materials Project

Abstract

Yb5Ni4Sn10 crystallizes in the tetragonal P4/mbm space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 12-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Yb–Ni bond lengths are 3.46 Å. There are eight shorter (3.21 Å) and four longer (3.46 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded to four equivalent Ni and eight Sn atoms to form distorted face-sharing YbNi4Sn8 cuboctahedra. All Yb–Ni bond lengths are 3.21 Å. There are a spread of Yb–Sn bond distances ranging from 3.10–3.29 Å. In the third Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and ten Sn atoms. All Yb–Ni bond lengths are 3.61 Å. There are a spread of Yb–Sn bond distances ranging from 3.39–3.58 Å. Ni is bonded in a 10-coordinate geometry to five Yb and five Sn atoms. There are a spread of Ni–Sn bond distances ranging from 2.55–2.67 Å. There are three inequivalent Sn sites. In the first Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, two equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.80 Å. In the second Sn site, Sn is bonded in a 10-coordinate geometry to five Yb, two equivalent Ni, and three Sn atoms. There are one shorter (3.00 Å) and two longer (3.19 Å) Sn–Sn bond lengths. In the third Sn site, Sn is bonded in a 12-coordinate geometry to four Yb, two equivalent Ni, and two equivalent Sn atoms.