Materials Data on ScSiAu by Materials Project

Abstract

ScAuSi crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Sc3+ sites. In the first Sc3+ site, Sc3+ is bonded in a 12-coordinate geometry to six equivalent Au1+ and six equivalent Si4- atoms. All Sc–Au bond lengths are 2.87 Å. All Sc–Si bond lengths are 3.19 Å. In the second Sc3+ site, Sc3+ is bonded in a 12-coordinate geometry to six equivalent Si4- atoms. All Sc–Si bond lengths are 2.83 Å. Au1+ is bonded in a 6-coordinate geometry to three equivalent Sc3+ and three equivalent Si4- atoms. All Au–Si bond lengths are 2.52 Å. Si4- is bonded in a 3-coordinate geometry to six Sc3+, three equivalent Au1+, and one Si4- atom. The Si–Si bond length is 2.80 Å.