Materials Data on CsAuN12 by Materials Project

Abstract

CsAuN12 crystallizes in the monoclinic C2/c space group. The structure is three-dimensional. Cs1+ is bonded in a 10-coordinate geometry to ten N+0.33- atoms. There are a spread of Cs–N bond distances ranging from 3.33–3.50 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 3-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. The N–N bond length is 1.16 Å. In the second N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms. There is one shorter (1.16 Å) and one longer (1.22 Å) N–N bond length. In the third N+0.33- site, N+0.33- is bonded in a 3-coordinate geometry to one Cs1+, one Au3+, and one N+0.33- atom. The N–N bond length is 1.22 Å. In the fourth N+0.33- site, N+0.33- is bonded in a bent 120 degrees geometry to one Au3+ and one N+0.33- atom. In the fifth N+0.33- site, N+0.33- is bonded in a 1-coordinate geometry to two equivalent Cs1+ and one N+0.33- atom. In the sixth N+0.33- site, N+0.33- is bonded in a linear geometry to two N+0.33- atoms.