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Materials Data on CdAuO2 by Materials Project

AuCdO2 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a square co-planar geometry to four O2- atoms. There are two shorter (2.04 Å) and two longer (2.05 Å) Au–O bond lengths. In the second Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.05 Å. Cd2+ is bonded in a 5-coordinate geometry to five O2- atoms. There are a spread of Cd–O bond distances ranging from 2.25–2.44 Å. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded to two Au2+ and two equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OCd2Au2 trigonal pyramids. In the second O2- site, O2- is bonded to one Au2+ and three equivalent Cd2+ atoms to form a mixture of distorted edge and corner-sharing OCd3Au trigonal pyramids.

36 MATERIALS SCIENCE↗

Materials Data on CdAuO2 by Materials Project

AuCdO2 crystallizes in the orthorhombic Cmmm space group. The structure is three-dimensional. there are two inequivalent Au2+ sites. In the first Au2+ site, Au2+ is bonded in a linear geometry to two equivalent O2- atoms. Both Au–O bond lengths are 2.10 Å. In the second Au2+ site, Au2+ is bonded in a square co-planar geometry to four equivalent O2- atoms. All Au–O bond lengths are 2.06 Å. Cd2+ is bonded to six O2- atoms to form a mixture of face, edge, and corner-sharing CdO6 octahedra. The corner-sharing octahedral tilt angles are 42°. There are two shorter (2.30 Å) and four longer (2.41 Å) Cd–O bond lengths. There are two inequivalent O2- sites. In the first O2- site, O2- is bonded in a 5-coordinate geometry to one Au2+ and four equivalent Cd2+ atoms. In the second O2- site, O2- is bonded to two equivalent Au2+ and two equivalent Cd2+ atoms to form a mixture of edge and corner-sharing OCd2Au2 tetrahedra.

36 MATERIALS SCIENCE↗