Materials Data on Ti3(TeSe)2 by Materials Project
Ti3(TeSe)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. there are two inequivalent Ti+2.67+ sites. In the first Ti+2.67+ site, Ti+2.67+ is bonded to three equivalent Te2- and three equivalent Se2- atoms to form distorted TiTe3Se3 octahedra that share corners with six equivalent TiTe4Se2 octahedra, edges with six equivalent TiTe3Se3 octahedra, and a faceface with one TiTe4Se2 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. There are two shorter (2.87 Å) and one longer (3.01 Å) Ti–Te bond lengths. There are one shorter (2.53 Å) and two longer (2.57 Å) Ti–Se bond lengths. In the second Ti+2.67+ site, Ti+2.67+ is bonded to four equivalent Te2- and two equivalent Se2- atoms to form TiTe4Se2 octahedra that share corners with twelve equivalent TiTe3Se3 octahedra, edges with two equivalent TiTe4Se2 octahedra, and faces with two equivalent TiTe3Se3 octahedra. The corner-sharing octahedra tilt angles range from 47–63°. All Ti–Te bond lengths are 2.80 Å. Both Ti–Se bond lengths are 2.58 Å. Te2- is bonded in a 5-coordinate geometry to five Ti+2.67+ atoms. Se2- is bonded in a 4-coordinate geometry to four Ti+2.67+ atoms.