Materials Data on Cs7Au5O2 by Materials Project
Cs7Au5O2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are three inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a 1-coordinate geometry to six Au+0.60- and one O2- atom. There are a spread of Cs–Au bond distances ranging from 3.73–4.13 Å. The Cs–O bond length is 2.97 Å. In the second Cs1+ site, Cs1+ is bonded in a distorted linear geometry to four Au+0.60- and two equivalent O2- atoms. There are two shorter (3.89 Å) and two longer (3.97 Å) Cs–Au bond lengths. Both Cs–O bond lengths are 3.08 Å. In the third Cs1+ site, Cs1+ is bonded in a linear geometry to four equivalent Au+0.60- and two equivalent O2- atoms. All Cs–Au bond lengths are 4.07 Å. Both Cs–O bond lengths are 2.85 Å. There are three inequivalent Au+0.60- sites. In the first Au+0.60- site, Au+0.60- is bonded in a distorted q6 geometry to ten Cs1+ atoms. In the second Au+0.60- site, Au+0.60- is bonded in a distorted body-centered cubic geometry to eight Cs1+ atoms. In the third Au+0.60- site, Au+0.60- is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.04 Å. O2- is bonded to five Cs1+ and one Au+0.60- atom to form corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–1°.