Materials Data on Yb7Ni4Sn13 by Materials Project

Abstract

Yb7Ni4Sn13 crystallizes in the tetragonal P4/m space group. The structure is three-dimensional. there are three inequivalent Yb sites. In the first Yb site, Yb is bonded in a 8-coordinate geometry to four equivalent Ni and twelve Sn atoms. All Yb–Ni bond lengths are 3.38 Å. There are eight shorter (3.25 Å) and four longer (3.42 Å) Yb–Sn bond lengths. In the second Yb site, Yb is bonded in a 11-coordinate geometry to two equivalent Ni and nine Sn atoms. Both Yb–Ni bond lengths are 3.40 Å. There are a spread of Yb–Sn bond distances ranging from 3.17–3.49 Å. In the third Yb site, Yb is bonded in a 4-coordinate geometry to four equivalent Ni and ten Sn atoms. All Yb–Ni bond lengths are 3.66 Å. There are a spread of Yb–Sn bond distances ranging from 3.34–3.58 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 2.53–2.61 Å. There are four inequivalent Sn sites. In the first Sn site, Sn is bonded in a 12-coordinate geometry to five Yb, two equivalent Ni, and one Sn atom. The Sn–Sn bond length is 2.88 Å. In the second Sn site, Sn is bonded in a 12-coordinate geometry to four Yb and two equivalent Ni atoms. In the third Sn site, Sn is bonded in a 9-coordinate geometry to six Yb, one Ni, and two Sn atoms. The Sn–Sn bond length is 3.20 Å. In the fourth Sn site, Sn is bonded to eight equivalent Yb and four equivalent Sn atoms to form face-sharing SnYb8Sn4 cuboctahedra.