DOI: 10.17188/1728364
title: Materials Data on H6AuC3O2 by Materials Project

description: AuC3H6O2 crystallizes in the monoclinic P2_1/c space group. The structure is zero-dimensional and consists of four AuC3H6O2 clusters. In two of the AuC3H6O2 clusters, Au2+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.33- and two O2- atoms. Both Au–C bond lengths are 2.05 Å. Both Au–O bond lengths are 2.21 Å. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to one Au2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to one Au2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded in a bent 120 degrees geometry to two O2- atoms. There is one shorter (1.27 Å) and one longer (1.28 Å) C–O bond length. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted single-bond geometry to one Au2+ and one C+1.33- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Au2+ and one C+1.33- atom. In two of the AuC3H6O2 clusters, Au2+ is bonded in a distorted rectangular see-saw-like geometry to two C+1.33- and two O2- atoms. Both Au–C bond lengths are 2.04 Å. There are one shorter (2.18 Å) and one longer (2.19 Å) Au–O bond lengths. There are three inequivalent C+1.33- sites. In the first C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to one Au2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the second C+1.33- site, C+1.33- is bonded in a trigonal non-coplanar geometry to one Au2+ and three H1+ atoms. There is one shorter (1.09 Å) and two longer (1.10 Å) C–H bond length. In the third C+1.33- site, C+1.33- is bonded in a distorted bent 120 degrees geometry to two O2- atoms. Both C–O bond lengths are 1.27 Å. There are six inequivalent H1+ sites. In the first H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the second H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the third H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fourth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the fifth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. In the sixth H1+ site, H1+ is bonded in a single-bond geometry to one C+1.33- atom. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Au2+ and one C+1.33- atom. In the second O2- site, O2- is bonded in a distorted single-bond geometry to one Au2+ and one C+1.33- atom.