Materials Data on La12Au3I13 by Materials Project

Abstract

La12Au3I13 crystallizes in the trigonal R32 space group. The structure is three-dimensional. there are three inequivalent La sites. In the first La site, La is bonded to one Au and five I atoms to form a mixture of edge and corner-sharing LaAuI5 octahedra. The corner-sharing octahedra tilt angles range from 4–10°. The La–Au bond length is 3.06 Å. There are a spread of La–I bond distances ranging from 3.11–3.35 Å. In the second La site, La is bonded to two equivalent Au and four I atoms to form a mixture of edge and corner-sharing LaAu2I4 octahedra. The corner-sharing octahedra tilt angles range from 4–9°. Both La–Au bond lengths are 3.03 Å. There are two shorter (3.35 Å) and two longer (3.40 Å) La–I bond lengths. In the third La site, La is bonded to two equivalent Au and four I atoms to form LaAu2I4 octahedra that share corners with four equivalent LaAu2I4 octahedra and edges with nine LaAuI5 octahedra. The corner-sharing octahedra tilt angles range from 5–11°. Both La–Au bond lengths are 3.01 Å. There are two shorter (3.35 Å) and two longer (3.42 Å) La–I bond lengths. Au is bonded to six La atoms to form AuLa6 octahedra that share an edgeedge with one ILa6 octahedra and edges with two equivalent AuLa6 octahedra. There are four inequivalent I sites. In the first I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the second I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the third I site, I is bonded in a rectangular see-saw-like geometry to four La atoms. In the fourth I site, I is bonded to six equivalent La atoms to form ILa6 octahedra that share edges with three equivalent AuLa6 octahedra.