Materials Data on DySn3 by Materials Project

Abstract

DySn3 crystallizes in the orthorhombic Amm2 space group. The structure is three-dimensional. there are two inequivalent Dy sites. In the first Dy site, Dy is bonded to twelve Sn atoms to form DySn12 cuboctahedra that share corners with four equivalent DySn12 cuboctahedra, corners with two equivalent SnDy4Sn square pyramids, and faces with four equivalent DySn12 cuboctahedra. There are a spread of Dy–Sn bond distances ranging from 3.14–3.47 Å. In the second Dy site, Dy is bonded in a 9-coordinate geometry to nine Sn atoms. There are a spread of Dy–Sn bond distances ranging from 3.15–3.35 Å. There are six inequivalent Sn sites. In the first Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms. All Sn–Sn bond lengths are 3.13 Å. In the second Sn site, Sn is bonded to four equivalent Dy and one Sn atom to form distorted SnDy4Sn square pyramids that share corners with two equivalent DySn12 cuboctahedra, corners with four equivalent SnDy4Sn square pyramids, and edges with four equivalent SnDy4Sn square pyramids. The Sn–Sn bond length is 3.01 Å. In the third Sn site, Sn is bonded in a 9-coordinate geometry to two equivalent Dy and seven Sn atoms. There are four shorter (3.13 Å) and two longer (3.30 Å) Sn–Sn bond lengths. In the fourth Sn site, Sn is bonded in a rectangular see-saw-like geometry to four equivalent Dy and four Sn atoms. Both Sn–Sn bond lengths are 3.31 Å. In the fifth Sn site, Sn is bonded in a 1-coordinate geometry to three Dy and six Sn atoms. In the sixth Sn site, Sn is bonded in a 8-coordinate geometry to four Dy and four equivalent Sn atoms.