Materials Data on Cr3AuO8 by Materials Project

Abstract

Cr3AuO8 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Cr+3.67+ sites. In the first Cr+3.67+ site, Cr+3.67+ is bonded to four O2- atoms to form corner-sharing CrO4 tetrahedra. The corner-sharing octahedra tilt angles range from 30–43°. There are a spread of Cr–O bond distances ranging from 1.65–1.68 Å. In the second Cr+3.67+ site, Cr+3.67+ is bonded to six O2- atoms to form corner-sharing CrO6 octahedra. There is two shorter (1.99 Å) and four longer (2.00 Å) Cr–O bond length. Au5+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.02 Å. There are three inequivalent O2- sites. In the first O2- site, O2- is bonded in a distorted bent 150 degrees geometry to two Cr+3.67+ atoms. In the second O2- site, O2- is bonded in a bent 150 degrees geometry to two Cr+3.67+ atoms. In the third O2- site, O2- is bonded in a distorted bent 120 degrees geometry to one Cr+3.67+ and one Au5+ atom.