Materials Data on In3Au7 by Materials Project

Abstract

Au7In3 crystallizes in the trigonal P-3 space group. The structure is three-dimensional. there are ten inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six equivalent Au1- and six equivalent In+2.33+ atoms to form face-sharing AuIn6Au6 cuboctahedra. All Au–Au bond lengths are 2.93 Å. All Au–In bond lengths are 3.11 Å. In the second Au1- site, Au1- is bonded in a 4-coordinate geometry to one Au1- and four In+2.33+ atoms. The Au–Au bond length is 2.91 Å. There are a spread of Au–In bond distances ranging from 2.88–3.15 Å. In the third Au1- site, Au1- is bonded in a 5-coordinate geometry to five In+2.33+ atoms. There are a spread of Au–In bond distances ranging from 2.86–3.15 Å. In the fourth Au1- site, Au1- is bonded in a 3-coordinate geometry to three In+2.33+ atoms. There are a spread of Au–In bond distances ranging from 2.83–2.97 Å. In the fifth Au1- site, Au1- is bonded in a 12-coordinate geometry to one Au1- and four In+2.33+ atoms. There are a spread of Au–In bond distances ranging from 2.88–3.03 Å. In the sixth Au1- site, Au1- is bonded in a 12-coordinate geometry to five In+2.33+ atoms. There are a spread of Au–In bond distances ranging from 2.88–3.14 Å. In the seventh Au1- site, Au1- is bonded in a 12-coordinate geometry to six In+2.33+ atoms. There are three shorter (2.94 Å) and three longer (3.36 Å) Au–In bond lengths. In the eighth Au1- site, Au1- is bonded in a 3-coordinate geometry to three equivalent In+2.33+ atoms. All Au–In bond lengths are 2.91 Å. In the ninth Au1- site, Au1- is bonded to six equivalent Au1- and six equivalent In+2.33+ atoms to form face-sharing AuIn6Au6 cuboctahedra. All Au–In bond lengths are 3.13 Å. In the tenth Au1- site, Au1- is bonded in a 3-coordinate geometry to four In+2.33+ atoms. There are a spread of Au–In bond distances ranging from 2.87–3.37 Å. There are three inequivalent In+2.33+ sites. In the first In+2.33+ site, In+2.33+ is bonded in a 9-coordinate geometry to nine Au1- atoms. In the second In+2.33+ site, In+2.33+ is bonded in a 10-coordinate geometry to ten Au1- atoms. In the third In+2.33+ site, In+2.33+ is bonded in a 11-coordinate geometry to eleven Au1- atoms.