Materials Data on Ti3Se by Materials Project
Ti3Se crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. there are two inequivalent Ti sites. In the first Ti site, Ti is bonded in a 3-coordinate geometry to three equivalent Ti and three equivalent Se atoms. All Ti–Ti bond lengths are 2.85 Å. All Ti–Se bond lengths are 2.58 Å. In the second Ti site, Ti is bonded to twelve Ti atoms to form TiTi12 cuboctahedra that share corners with six equivalent TiTi12 cuboctahedra, corners with six equivalent SeTi6 pentagonal pyramids, edges with six equivalent TiTi12 cuboctahedra, edges with six equivalent SeTi6 pentagonal pyramids, and faces with six equivalent TiTi12 cuboctahedra. All Ti–Ti bond lengths are 3.20 Å. Se is bonded to six equivalent Ti atoms to form distorted SeTi6 pentagonal pyramids that share corners with six equivalent TiTi12 cuboctahedra, edges with six equivalent TiTi12 cuboctahedra, and edges with six equivalent SeTi6 pentagonal pyramids.