Materials Data on Cs3AuO by Materials Project

Abstract

Cs3AuO crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Cs1+ is bonded in a 2-coordinate geometry to four equivalent Au1- and two equivalent O2- atoms. There are two shorter (4.05 Å) and two longer (4.36 Å) Cs–Au bond lengths. Both Cs–O bond lengths are 2.85 Å. Au1- is bonded to twelve equivalent Cs1+ atoms to form AuCs12 cuboctahedra that share corners with six equivalent AuCs12 cuboctahedra, corners with six equivalent OCs6 octahedra, faces with eight equivalent AuCs12 cuboctahedra, and faces with six equivalent OCs6 octahedra. The corner-sharing octahedral tilt angles are 17°. O2- is bonded to six equivalent Cs1+ atoms to form OCs6 octahedra that share corners with six equivalent AuCs12 cuboctahedra, faces with six equivalent AuCs12 cuboctahedra, and faces with two equivalent OCs6 octahedra.