Materials Data on KAuN12 by Materials Project

Abstract

KAuN12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. K1+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of K–N bond distances ranging from 3.00–3.31 Å. Au3+ is bonded in a rectangular see-saw-like geometry to four N+0.33- atoms. There are two shorter (2.06 Å) and two longer (2.09 Å) Au–N bond lengths. There are six inequivalent N+0.33- sites. In the first N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Au3+ and one N+0.33- atom. The N–N bond length is 1.22 Å. In the second N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent K1+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the third N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.16 Å. In the fourth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. The N–N bond length is 1.22 Å. In the fifth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one K1+, one Au3+, and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to two equivalent K1+ and one N+0.33- atom.