Materials Data on Ba2Au(CO)2 by Materials Project

Abstract

Ba2AuO2(C)2 crystallizes in the tetragonal I4/mmm space group. The structure is two-dimensional and consists of four ethyne molecules and two Ba2AuO2 sheets oriented in the (0, 0, 1) direction. In each Ba2AuO2 sheet, Ba2+ is bonded in a 4-coordinate geometry to four equivalent O2- atoms. All Ba–O bond lengths are 2.84 Å. There are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.12 Å. In the second Au1- site, Au1- is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.12 Å. O2- is bonded to four equivalent Ba2+ and two Au1- atoms to form a mixture of edge, face, and corner-sharing OBa4Au2 octahedra. The corner-sharing octahedral tilt angles are 0°.