Materials Data on TaTiSe4 by Materials Project

Abstract

TiTaSe4 is trigonal omega-derived structured and crystallizes in the monoclinic P2/m space group. The structure is two-dimensional and consists of one TiTaSe4 sheet oriented in the (0, 0, 1) direction. Ti4+ is bonded to six Se2- atoms to form TiSe6 octahedra that share edges with two equivalent TiSe6 octahedra and edges with four equivalent TaSe6 octahedra. There are four shorter (2.57 Å) and two longer (2.60 Å) Ti–Se bond lengths. Ta4+ is bonded to six Se2- atoms to form TaSe6 octahedra that share edges with two equivalent TaSe6 octahedra and edges with four equivalent TiSe6 octahedra. There are four shorter (2.60 Å) and two longer (2.61 Å) Ta–Se bond lengths. There are two inequivalent Se2- sites. In the first Se2- site, Se2- is bonded in a distorted T-shaped geometry to two equivalent Ti4+ and one Ta4+ atom. In the second Se2- site, Se2- is bonded in a distorted T-shaped geometry to one Ti4+ and two equivalent Ta4+ atoms.