Materials Data on TiCu2P by Materials Project

Abstract

TiCu2P crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Ti is bonded in a 5-coordinate geometry to two equivalent Cu and five P atoms. Both Ti–Cu bond lengths are 2.91 Å. There are one shorter (2.50 Å) and four longer (2.56 Å) Ti–P bond lengths. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded in a distorted L-shaped geometry to six equivalent Cu and two equivalent P atoms. There are four shorter (2.49 Å) and two longer (2.61 Å) Cu–Cu bond lengths. Both Cu–P bond lengths are 2.39 Å. In the second Cu site, Cu is bonded to two equivalent Ti, eight Cu, and two equivalent P atoms to form a mixture of distorted edge, corner, and face-sharing CuTi2Cu8P2 cuboctahedra. Both Cu–Cu bond lengths are 2.55 Å. Both Cu–P bond lengths are 2.45 Å. There are two inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to five equivalent Ti and four Cu atoms. There are two shorter (2.39 Å) and two longer (2.45 Å) P–Cu bond lengths. In the second P site, P is bonded in a 9-coordinate geometry to five equivalent Ti and four Cu atoms.