Materials Data on Ti4Cu2O by Materials Project

Abstract

Ti4Cu2O crystallizes in the cubic F-43m space group. The structure is three-dimensional. there are three inequivalent Ti sites. In the first Ti site, Ti is bonded in a distorted bent 150 degrees geometry to four Cu and two equivalent O atoms. There are two shorter (2.69 Å) and two longer (3.03 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.13 Å. In the second Ti site, Ti is bonded in a bent 150 degrees geometry to four Cu and two equivalent O atoms. There are two shorter (2.97 Å) and two longer (2.98 Å) Ti–Cu bond lengths. Both Ti–O bond lengths are 2.13 Å. In the third Ti site, Ti is bonded in a distorted trigonal non-coplanar geometry to three equivalent Cu atoms. All Ti–Cu bond lengths are 2.55 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to nine Ti and three equivalent Cu atoms to form distorted CuTi9Cu3 cuboctahedra that share edges with six equivalent OTi6 octahedra and faces with six equivalent CuTi9Cu3 cuboctahedra. All Cu–Cu bond lengths are 2.43 Å. In the second Cu site, Cu is bonded in a 12-coordinate geometry to six Ti and six Cu atoms. All Cu–Cu bond lengths are 2.75 Å. O is bonded to six Ti atoms to form OTi6 octahedra that share corners with six equivalent OTi6 octahedra and edges with six equivalent CuTi9Cu3 cuboctahedra. The corner-sharing octahedra tilt angles range from 34–38°.