Materials Data on CsTaSe3 by Materials Project

Abstract

CsTaSe3 crystallizes in the hexagonal P6_3mc space group. The structure is three-dimensional. Cs1+ is bonded to twelve equivalent Se2- atoms to form CsSe12 cuboctahedra that share corners with six equivalent CsSe12 cuboctahedra, corners with six equivalent TaSe6 octahedra, faces with eight equivalent CsSe12 cuboctahedra, and faces with six equivalent TaSe6 octahedra. The corner-sharing octahedra tilt angles range from 12–21°. There are a spread of Cs–Se bond distances ranging from 3.89–3.91 Å. Ta5+ is bonded to six equivalent Se2- atoms to form TaSe6 octahedra that share corners with six equivalent CsSe12 cuboctahedra, faces with six equivalent CsSe12 cuboctahedra, and faces with two equivalent TaSe6 octahedra. There are three shorter (2.47 Å) and three longer (2.79 Å) Ta–Se bond lengths. Se2- is bonded in a 6-coordinate geometry to four equivalent Cs1+ and two equivalent Ta5+ atoms.