Materials Data on Ti2Cu3 by Materials Project

Abstract

Ti2Cu3 crystallizes in the tetragonal P4/nmm space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 10-coordinate geometry to six Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.66–3.14 Å. In the second Ti site, Ti is bonded in a distorted q6 geometry to ten Cu atoms. There are a spread of Ti–Cu bond distances ranging from 2.62–2.66 Å. There are three inequivalent Cu sites. In the first Cu site, Cu is bonded in a 10-coordinate geometry to five equivalent Ti and five Cu atoms. There are four shorter (2.55 Å) and one longer (2.79 Å) Cu–Cu bond lengths. In the second Cu site, Cu is bonded in a 10-coordinate geometry to five Ti and five Cu atoms. All Cu–Cu bond lengths are 2.57 Å. In the third Cu site, Cu is bonded in a 10-coordinate geometry to six Ti and four equivalent Cu atoms.