Materials Data on Ti3Cu3O by Materials Project

Abstract

Ti3Cu3O crystallizes in the cubic Fd-3m space group. The structure is three-dimensional. Ti is bonded in a distorted bent 150 degrees geometry to six Cu and two equivalent O atoms. There are two shorter (2.64 Å) and four longer (2.91 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.10 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a 12-coordinate geometry to six equivalent Ti and six Cu atoms. There are three shorter (2.44 Å) and three longer (2.69 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded to six equivalent Ti and six equivalent Cu atoms to form CuTi6Cu6 cuboctahedra that share edges with six equivalent OTi6 octahedra and faces with six equivalent CuTi6Cu6 cuboctahedra. O is bonded to six equivalent Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and edges with six equivalent CuTi6Cu6 cuboctahedra. The corner-sharing octahedral tilt angles are 38°.