DOE OSTI2020
Cs3AuO2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. there are nine inequivalent Cs1+ sites. In the first Cs1+ site, Cs1+ is bonded in a distorted water-like geometry to two O2- atoms. There are one shorter (2.88 Å) and one longer (2.94 Å) Cs–O bond lengths. In the second Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.92–3.39 Å. In the third Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.20–3.28 Å. In the fourth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.91–3.37 Å. In the fifth Cs1+ site, Cs1+ is bonded in a 3-coordinate geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.88–3.04 Å. In the sixth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 2.82–3.36 Å. In the seventh Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.85–2.95 Å. In the eighth Cs1+ site, Cs1+ is bonded in a distorted trigonal non-coplanar geometry to three O2- atoms. There are a spread of Cs–O bond distances ranging from 2.83–2.97 Å. In the ninth Cs1+ site, Cs1+ is bonded in a 4-coordinate geometry to four O2- atoms. There are a spread of Cs–O bond distances ranging from 3.07–3.42 Å. There are three inequivalent Au1+ sites. In the first Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.03 Å) and one longer (2.05 Å) Au–O bond lengths. In the second Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. There are one shorter (2.04 Å) and one longer (2.05 Å) Au–O bond lengths. In the third Au1+ site, Au1+ is bonded in a linear geometry to two O2- atoms. Both Au–O bond lengths are 2.04 Å. There are six inequivalent O2- sites. In the first O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 55–67°. In the second O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the third O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–61°. In the fourth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 0–67°. In the fifth O2- site, O2- is bonded in a 7-coordinate geometry to six Cs1+ and one Au1+ atom. In the sixth O2- site, O2- is bonded to five Cs1+ and one Au1+ atom to form a mixture of distorted edge and corner-sharing OCs5Au octahedra. The corner-sharing octahedra tilt angles range from 3–67°.