Materials Data on ScAgSn by Materials Project

Abstract

ScAgSn crystallizes in the orthorhombic Ima2 space group. The structure is three-dimensional. there are three inequivalent Sc sites. In the first Sc site, Sc is bonded in a 11-coordinate geometry to six Ag and five Sn atoms. There are a spread of Sc–Ag bond distances ranging from 3.14–3.41 Å. There are four shorter (3.06 Å) and one longer (3.24 Å) Sc–Sn bond lengths. In the second Sc site, Sc is bonded in a 5-coordinate geometry to six Ag and five Sn atoms. There are a spread of Sc–Ag bond distances ranging from 3.20–3.76 Å. There are a spread of Sc–Sn bond distances ranging from 3.04–3.08 Å. In the third Sc site, Sc is bonded in a 9-coordinate geometry to six Ag and five Sn atoms. There are a spread of Sc–Ag bond distances ranging from 3.17–3.61 Å. There are a spread of Sc–Sn bond distances ranging from 3.05–3.15 Å. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to six Sc, two equivalent Ag, and four Sn atoms to form distorted face-sharing AgSc6Ag2Sn4 cuboctahedra. Both Ag–Ag bond lengths are 3.05 Å. There are two shorter (2.77 Å) and two longer (2.83 Å) Ag–Sn bond lengths. In the second Ag site, Ag is bonded in a 12-coordinate geometry to six Sc, two Ag, and four Sn atoms. The Ag–Ag bond length is 3.04 Å. There are a spread of Ag–Sn bond distances ranging from 2.77–2.84 Å. There are two inequivalent Sn sites. In the first Sn site, Sn is bonded in a 10-coordinate geometry to three Sc and six Ag atoms. In the second Sn site, Sn is bonded in a 9-coordinate geometry to six Sc and three Ag atoms.